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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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_480-c897fabd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_480-c897fabd/inputs/seq.fa: 2 curr_seq: _GUGUAGAAAGAAGUAGACAUG_ curr_seq: _CAUGUCUACUUCUUUCUACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGAAAGAAGUAGACAUG chainId: B, chainSeq: CAUGUCUACUUCUUUCUACAC 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: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207278 (E_RNA) where: Base-Base interactions energy: -4.729 where: short stacking energy: -4.729 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: 757.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -400.793817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.793817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.255418 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -108.927 Base-Backbone interact. energy: 1.366 local terms energy: -116.675075 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -347.286827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.286827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.190843 (E_RNA) where: Base-Base interactions energy: -236.590 where: short stacking energy: -78.137 Base-Backbone interact. energy: -0.105 local terms energy: -118.691581 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -376.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.143516 (E_RNA) where: Base-Base interactions energy: -274.890 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.075 local terms energy: -113.831958 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -302.948514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.948514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740508 (E_RNA) where: Base-Base interactions energy: -213.708 where: short stacking energy: -71.472 Base-Backbone interact. energy: 0.016 local terms energy: -99.294054 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -343.383659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.383659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.512538 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -85.898 Base-Backbone interact. energy: 0.519 local terms energy: -95.493885 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -344.382348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.144384 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.241 local terms energy: -103.748995 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -244.102125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.102125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.134556 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.259 local terms energy: -84.849838 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -259.264172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.264172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.618524 (E_RNA) where: Base-Base interactions energy: -183.780 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.152 local terms energy: -94.686375 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 19.354 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -256.596452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.596452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.669806 (E_RNA) where: Base-Base interactions energy: -185.554 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.267 local terms energy: -87.344293 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -187.115956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.115956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.215069 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -41.132 Base-Backbone interact. energy: -1.155 local terms energy: -82.894255 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -0.991 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 18.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -421.000153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.000153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.463612 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.433 local terms energy: -135.073384 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -26.414 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -424.713697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.345262 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -103.329 Base-Backbone interact. energy: 4.187 local terms energy: -130.374992 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -350.011303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.011303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.065094 (E_RNA) where: Base-Base interactions energy: -249.871 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.106 local terms energy: -108.551013 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -394.626033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.626033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.328104 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.209 local terms energy: -123.547262 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 10.702 (S_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: -322.619048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.619048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.865277 (E_RNA) where: Base-Base interactions energy: -240.816 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.187 local terms energy: -88.215075 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -365.487218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.714696 (E_RNA) where: Base-Base interactions energy: -274.500 where: short stacking energy: -89.745 Base-Backbone interact. energy: 1.585 local terms energy: -94.799711 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -21.801 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -300.870848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.870848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.993719 (E_RNA) where: Base-Base interactions energy: -211.586 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.246 local terms energy: -103.916829 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 14.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -286.491204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.491204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.386103 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -73.273 Base-Backbone interact. energy: -1.415 local terms energy: -97.321920 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -279.808903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.808903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.519937 (E_RNA) where: Base-Base interactions energy: -200.517 where: short stacking energy: -78.184 Base-Backbone interact. energy: -0.268 local terms energy: -98.734590 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 19.711 (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: 3 Temperature: 1.350000 Total energy: -253.470673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.470673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.464359 (E_RNA) where: Base-Base interactions energy: -185.455 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.565 local terms energy: -86.444544 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 18.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -432.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.879023 (E_RNA) where: Base-Base interactions energy: -317.881 where: short stacking energy: -96.592 Base-Backbone interact. energy: 0.150 local terms energy: -120.148657 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -413.482696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.482696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.282407 (E_RNA) where: Base-Base interactions energy: -300.598 where: short stacking energy: -89.424 Base-Backbone interact. energy: 0.193 local terms energy: -116.877429 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -411.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.082060 (E_RNA) where: Base-Base interactions energy: -290.710 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.671 local terms energy: -131.018557 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -324.171407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.171407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.562862 (E_RNA) where: Base-Base interactions energy: -222.867 where: short stacking energy: -83.175 Base-Backbone interact. energy: -0.847 local terms energy: -112.848406 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 12.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -385.188440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.188440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.684213 (E_RNA) where: Base-Base interactions energy: -281.542 where: short stacking energy: -102.892 Base-Backbone interact. energy: -1.173 local terms energy: -113.273849 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -356.916567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.916567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.874827 (E_RNA) where: Base-Base interactions energy: -259.425 where: short stacking energy: -95.285 Base-Backbone interact. energy: 0.585 local terms energy: -110.035036 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 11.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -317.664221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.189755 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.398 local terms energy: -95.382179 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 13.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -388.561328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.561328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.033024 (E_RNA) where: Base-Base interactions energy: -274.670 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.360 local terms energy: -127.351018 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 13.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -333.051372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.051372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494840 (E_RNA) where: Base-Base interactions energy: -257.793 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.749 local terms energy: -86.953126 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 12.443 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -296.078307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.078307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.117364 (E_RNA) where: Base-Base interactions energy: -218.863 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.730 local terms energy: -100.534483 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 24.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -430.586088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.586088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.932167 (E_RNA) where: Base-Base interactions energy: -317.955 where: short stacking energy: -99.799 Base-Backbone interact. energy: -1.008 local terms energy: -115.969997 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -420.401981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.401981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.021378 (E_RNA) where: Base-Base interactions energy: -303.997 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.350 local terms energy: -122.674724 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -422.714293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.714293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.187912 (E_RNA) where: Base-Base interactions energy: -308.726 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.079 local terms energy: -118.382936 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 4.474 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -400.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.330184 (E_RNA) where: Base-Base interactions energy: -301.450 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.205 local terms energy: -107.674746 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -335.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.893202 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -69.938 Base-Backbone interact. energy: 1.065 local terms energy: -109.314231 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -362.619929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.619929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144301 (E_RNA) where: Base-Base interactions energy: -258.075 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.131 local terms energy: -109.686221 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -385.808034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.808034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.039742 (E_RNA) where: Base-Base interactions energy: -285.267 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.152 local terms energy: -107.620556 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -392.374335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.340430 (E_RNA) where: Base-Base interactions energy: -284.211 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.410 local terms energy: -119.718755 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 11.966 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -320.236687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.236687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.531258 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.229 local terms energy: -110.916583 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -320.282796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282708 (E_RNA) where: Base-Base interactions energy: -248.238 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.375 local terms energy: -85.446964 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -432.954020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.954020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.358772 (E_RNA) where: Base-Base interactions energy: -319.316 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.510 local terms energy: -118.090788 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -408.468783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.468783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.161304 (E_RNA) where: Base-Base interactions energy: -286.731 where: short stacking energy: -106.902 Base-Backbone interact. energy: -0.379 local terms energy: -132.178070 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -433.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.175346 (E_RNA) where: Base-Base interactions energy: -316.399 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.057 local terms energy: -121.007529 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -402.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.953199 (E_RNA) where: Base-Base interactions energy: -286.802 where: short stacking energy: -96.946 Base-Backbone interact. energy: 1.792 local terms energy: -122.942455 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 5.376 (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: 6 Temperature: 1.100000 Total energy: -392.865945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.865945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.371678 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.151 local terms energy: -114.067778 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 8.506 (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: 6 Temperature: 1.150000 Total energy: -345.250436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.250436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.611258 (E_RNA) where: Base-Base interactions energy: -256.510 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.226 local terms energy: -105.874827 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -390.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.225513 (E_RNA) where: Base-Base interactions energy: -287.825 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.403 local terms energy: -110.654414 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -349.167912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.167912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.919546 (E_RNA) where: Base-Base interactions energy: -257.598 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.212 local terms energy: -102.110062 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 10.752 (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: 6 Temperature: 1.300000 Total energy: -412.729196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.729196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.250917 (E_RNA) where: Base-Base interactions energy: -305.105 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.330 local terms energy: -109.815757 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -367.510033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.510033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.279456 (E_RNA) where: Base-Base interactions energy: -271.445 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.507 local terms energy: -110.327426 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 14.769 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -439.421505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.421505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.284598 (E_RNA) where: Base-Base interactions energy: -324.923 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.339 local terms energy: -119.022245 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 4.863 (S_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: 7 Temperature: 0.950000 Total energy: -455.240855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123876 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.063 local terms energy: -122.992662 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 4.883 (S_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: 7 Temperature: 1.000000 Total energy: -402.505385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.505385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.137087 (E_RNA) where: Base-Base interactions energy: -294.337 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.231 local terms energy: -118.569020 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 10.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -418.609445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.669201 (E_RNA) where: Base-Base interactions energy: -299.764 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.514 local terms energy: -124.861212 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -440.508070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.481757 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.220 local terms energy: -126.558287 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -31.169 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -391.057093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.057093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.663446 (E_RNA) where: Base-Base interactions energy: -292.128 where: short stacking energy: -100.185 Base-Backbone interact. energy: 1.197 local terms energy: -110.613257 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -337.164744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.164744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.026992 (E_RNA) where: Base-Base interactions energy: -237.377 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.901 local terms energy: -107.831649 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 8.862 (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: 7 Temperature: 1.250000 Total energy: -429.399737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.274416 (E_RNA) where: Base-Base interactions energy: -321.009 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.069 local terms energy: -119.997368 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -370.747097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268499 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -103.896 Base-Backbone interact. energy: -0.146 local terms energy: -114.551795 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -387.387032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.387032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.568783 (E_RNA) where: Base-Base interactions energy: -282.932 where: short stacking energy: -110.318 Base-Backbone interact. energy: 0.414 local terms energy: -116.065134 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 11.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -453.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574648 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.768 local terms energy: -134.994781 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -449.763317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.763317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.533882 (E_RNA) where: Base-Base interactions energy: -331.729 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.172 local terms energy: -127.472881 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -435.480548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.480548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251470 (E_RNA) where: Base-Base interactions energy: -321.030 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.288 local terms energy: -122.297539 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -406.254843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.254843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.840358 (E_RNA) where: Base-Base interactions energy: -300.812 where: short stacking energy: -108.839 Base-Backbone interact. energy: -0.747 local terms energy: -113.281937 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -435.529592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.529592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.644808 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.432 local terms energy: -124.101829 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 7.115 (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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -424.649105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.649105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.234704 (E_RNA) where: Base-Base interactions energy: -306.469 where: short stacking energy: -95.469 Base-Backbone interact. energy: 0.167 local terms energy: -123.932501 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -432.245253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.245253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.710582 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.484 local terms energy: -120.604032 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -316.248095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.529225 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.507 local terms energy: -94.602237 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 13.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -372.811339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.811339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.500415 (E_RNA) where: Base-Base interactions energy: -281.931 where: short stacking energy: -112.263 Base-Backbone interact. energy: -1.421 local terms energy: -103.148850 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 13.689 (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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -388.689320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.689320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.990824 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.385 local terms energy: -116.326773 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 18.302 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -461.508818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.508818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.350456 (E_RNA) where: Base-Base interactions energy: -330.014 where: short stacking energy: -120.058 Base-Backbone interact. energy: 0.499 local terms energy: -140.094119 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 5.842 (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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -460.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.245249 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.215 local terms energy: -134.914153 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -449.872170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260579 (E_RNA) where: Base-Base interactions energy: -339.435 where: short stacking energy: -115.493 Base-Backbone interact. energy: 0.411 local terms energy: -116.549822 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -444.093985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.093985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.320181 (E_RNA) where: Base-Base interactions energy: -323.590 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.112 local terms energy: -123.617950 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -33.486 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -431.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651571 (E_RNA) where: Base-Base interactions energy: -316.587 where: short stacking energy: -114.294 Base-Backbone interact. energy: -1.469 local terms energy: -122.595508 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -454.499547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.499547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.222567 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.614 local terms energy: -127.738145 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -398.981232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.981232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.861062 (E_RNA) where: Base-Base interactions energy: -291.501 where: short stacking energy: -86.134 Base-Backbone interact. energy: -1.151 local terms energy: -116.209530 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -404.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410946 (E_RNA) where: Base-Base interactions energy: -292.961 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.859 local terms energy: -125.590605 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 15.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -326.208341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.433231 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -80.720 Base-Backbone interact. energy: -0.274 local terms energy: -100.440869 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -381.196493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.415860 (E_RNA) where: Base-Base interactions energy: -278.864 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.164 local terms energy: -113.387817 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -486.986618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.986618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464567 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.541 local terms energy: -124.904528 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -457.426955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.426955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.072751 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.109 local terms energy: -133.923315 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -472.075323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.075323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.963703 (E_RNA) where: Base-Base interactions energy: -338.667 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.594 local terms energy: -136.702002 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -34.912 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -439.366252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847147 (E_RNA) where: Base-Base interactions energy: -325.334 where: short stacking energy: -123.079 Base-Backbone interact. energy: 2.874 local terms energy: -121.387251 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -29.803 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -451.392262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.392262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.374158 (E_RNA) where: Base-Base interactions energy: -332.129 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.110 local terms energy: -121.134981 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -38.270 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -445.047865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.047865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.625101 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -119.988 Base-Backbone interact. energy: -1.021 local terms energy: -124.647266 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.064 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -411.549671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.549671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.354975 (E_RNA) where: Base-Base interactions energy: -296.002 where: short stacking energy: -112.056 Base-Backbone interact. energy: -1.304 local terms energy: -133.048611 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 18.805 (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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -382.222437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.222437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.458987 (E_RNA) where: Base-Base interactions energy: -282.811 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.065 local terms energy: -105.582508 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -415.797226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.797226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.979692 (E_RNA) where: Base-Base interactions energy: -302.779 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.613 local terms energy: -124.587731 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -331.277866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.277866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.441358 (E_RNA) where: Base-Base interactions energy: -245.752 where: short stacking energy: -83.685 Base-Backbone interact. energy: -1.359 local terms energy: -97.330488 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 13.163 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -503.669969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.393995 (E_RNA) where: Base-Base interactions energy: -363.411 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.352 local terms energy: -141.630344 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -470.389500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.389500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939966 (E_RNA) where: Base-Base interactions energy: -330.184 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.074 local terms energy: -144.681103 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -35.699 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -463.443041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.443041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.457570 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.233 local terms energy: -132.247704 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 6.015 (S_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: 11 Temperature: 1.050000 Total energy: -474.845915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.845915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.281054 (E_RNA) where: Base-Base interactions energy: -346.724 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.247 local terms energy: -132.310073 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -424.377387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.377387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.859957 (E_RNA) where: Base-Base interactions energy: -303.248 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.123 local terms energy: -123.489137 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -425.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.721873 (E_RNA) where: Base-Base interactions energy: -299.340 where: short stacking energy: -112.893 Base-Backbone interact. energy: -1.058 local terms energy: -135.323472 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -440.070894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.070894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.952704 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -119.252 Base-Backbone interact. energy: -1.017 local terms energy: -120.202566 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -373.507384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.507384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.639266 (E_RNA) where: Base-Base interactions energy: -276.195 where: short stacking energy: -99.508 Base-Backbone interact. energy: 1.461 local terms energy: -107.905395 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -422.751175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.751175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.212523 (E_RNA) where: Base-Base interactions energy: -306.631 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.498 local terms energy: -125.083656 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -400.193463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.193463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084490 (E_RNA) where: Base-Base interactions energy: -284.637 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.296 local terms energy: -121.151278 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -500.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.964451 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.253 local terms energy: -136.454905 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.234 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -459.236272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.986555 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.032 local terms energy: -137.718613 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -466.276982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.276982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188576 (E_RNA) where: Base-Base interactions energy: -340.777 where: short stacking energy: -119.580 Base-Backbone interact. energy: -0.342 local terms energy: -132.027821 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -486.329739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.329739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537206 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.392 local terms energy: -136.997599 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -457.298660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.298660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492040 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -125.415 Base-Backbone interact. energy: 1.025 local terms energy: -121.610439 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -421.621346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.621346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.005791 (E_RNA) where: Base-Base interactions energy: -296.768 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.247 local terms energy: -136.989821 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -454.506364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.388961 (E_RNA) where: Base-Base interactions energy: -333.528 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.309 local terms energy: -122.552105 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -397.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.993092 (E_RNA) where: Base-Base interactions energy: -294.839 where: short stacking energy: -98.435 Base-Backbone interact. energy: 0.001 local terms energy: -113.155165 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -460.328192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.328192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230092 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.154 local terms energy: -125.812382 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -417.978064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.481937 (E_RNA) where: Base-Base interactions energy: -318.282 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.171 local terms energy: -109.029251 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -493.062667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.062667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456547 (E_RNA) where: Base-Base interactions energy: -352.906 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.249 local terms energy: -142.301052 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -486.632457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.310518 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.280 local terms energy: -144.261447 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -441.827699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.448451 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.183 local terms energy: -119.189274 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -484.589091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.589091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.884238 (E_RNA) where: Base-Base interactions energy: -349.722 where: short stacking energy: -136.072 Base-Backbone interact. energy: 0.667 local terms energy: -137.829194 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -34.996 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: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.493302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.493302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.078454 (E_RNA) where: Base-Base interactions energy: -345.222 where: short stacking energy: -122.689 Base-Backbone interact. energy: 0.712 local terms energy: -136.568769 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -469.524610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.075416 (E_RNA) where: Base-Base interactions energy: -347.622 where: short stacking energy: -124.618 Base-Backbone interact. energy: -0.369 local terms energy: -124.084200 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -37.415 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -490.586850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410749 (E_RNA) where: Base-Base interactions energy: -365.147 where: short stacking energy: -132.415 Base-Backbone interact. energy: -0.125 local terms energy: -128.138519 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -45.341 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -524.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986890 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.018 local terms energy: -136.044410 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -395.078130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.078130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.664884 (E_RNA) where: Base-Base interactions energy: -306.159 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.103 local terms energy: -95.403541 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -394.797528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.906474 (E_RNA) where: Base-Base interactions energy: -290.096 where: short stacking energy: -107.916 Base-Backbone interact. energy: -0.285 local terms energy: -116.525480 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 12.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -505.374507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908970 (E_RNA) where: Base-Base interactions energy: -371.697 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.591 local terms energy: -140.621058 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -494.225429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.225429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440613 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.259 local terms energy: -136.020528 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -500.013968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.013968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.550976 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.092 local terms energy: -130.997709 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -34.747 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -443.657148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.657148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.045565 (E_RNA) where: Base-Base interactions energy: -329.103 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.145 local terms energy: -125.797425 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 11.388 (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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -481.144425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199647 (E_RNA) where: Base-Base interactions energy: -347.724 where: short stacking energy: -135.142 Base-Backbone interact. energy: -1.154 local terms energy: -137.321217 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -457.216937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.886340 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.276 local terms energy: -119.073151 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 4.669 (S_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: 14 Temperature: 1.200000 Total energy: -511.914554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.914554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091047 (E_RNA) where: Base-Base interactions energy: -370.955 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.687 local terms energy: -140.448909 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -538.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974095 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.001 local terms energy: -152.441695 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -415.179894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.179894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.601476 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.376 local terms energy: -123.229718 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -358.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414494 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.172 local terms energy: -104.540798 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 9.675 (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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -515.932211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553798 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.415 local terms energy: -152.877180 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -507.829843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.829843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.997012 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -139.217 Base-Backbone interact. energy: -0.543 local terms energy: -133.863164 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -477.334162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920469 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.560 local terms energy: -133.517178 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 9.586 (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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -481.974297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357695 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.837 local terms energy: -132.601555 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 4.383 (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: 15 Temperature: 1.100000 Total energy: -456.893579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.893579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.449084 (E_RNA) where: Base-Base interactions energy: -342.172 where: short stacking energy: -131.459 Base-Backbone interact. energy: 0.614 local terms energy: -124.891861 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -533.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299497 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.001 local terms energy: -153.468119 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -460.446852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.360417 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -127.404 Base-Backbone interact. energy: 0.729 local terms energy: -120.764427 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.914 (S_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: 15 Temperature: 1.250000 Total energy: -522.193948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.193948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.859986 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.001 local terms energy: -135.679904 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -424.869136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.869136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.260784 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -109.266 Base-Backbone interact. energy: 0.926 local terms energy: -118.028152 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -389.304773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.304773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.609099 (E_RNA) where: Base-Base interactions energy: -288.745 where: short stacking energy: -101.202 Base-Backbone interact. energy: 0.349 local terms energy: -110.213578 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -514.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794061 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -140.216 Base-Backbone interact. energy: 0.424 local terms energy: -143.452426 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. 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: -515.231896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271430 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.043 local terms energy: -150.520652 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -489.295172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900373 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.698 local terms energy: -143.528639 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -481.408219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893221 (E_RNA) where: Base-Base interactions energy: -348.418 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.280 local terms energy: -138.195553 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -534.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468012 (E_RNA) where: Base-Base interactions energy: -387.982 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.007 local terms energy: -146.479495 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -439.742911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.742911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341556 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.092 local terms energy: -120.972887 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 10.599 (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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -524.498500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546745 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.008 local terms energy: -138.616175 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -443.612670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.028303 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.698 local terms energy: -122.590177 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -393.219981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.219981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.633469 (E_RNA) where: Base-Base interactions energy: -291.911 where: short stacking energy: -94.697 Base-Backbone interact. energy: -0.181 local terms energy: -110.541538 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -395.510849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.510849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216087 (E_RNA) where: Base-Base interactions energy: -289.639 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.026 local terms energy: -109.550887 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -26.533 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -516.080953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.080953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.018540 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.597 local terms energy: -150.570960 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -523.628458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202438 (E_RNA) where: Base-Base interactions energy: -374.665 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.687 local terms energy: -148.850407 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -38.351 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -482.843604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.286773 (E_RNA) where: Base-Base interactions energy: -342.126 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.410 local terms energy: -142.750646 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.255 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -536.314111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069463 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -146.688 Base-Backbone interact. energy: 0.254 local terms energy: -141.754933 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -486.827392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.827392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761081 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.651 local terms energy: -145.296756 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -522.788093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.788093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155347 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.043 local terms energy: -140.328058 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -44.876 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -422.105528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.105528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338911 (E_RNA) where: Base-Base interactions energy: -300.603 where: short stacking energy: -107.666 Base-Backbone interact. energy: -0.392 local terms energy: -130.344338 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -404.427466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.919092 (E_RNA) where: Base-Base interactions energy: -296.238 where: short stacking energy: -101.597 Base-Backbone interact. energy: 1.848 local terms energy: -117.529188 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 7.492 (S_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: 17 Temperature: 1.300000 Total energy: -444.246265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.246265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399402 (E_RNA) where: Base-Base interactions energy: -333.716 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.431 local terms energy: -121.253042 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -415.444424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.444424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.568101 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -117.678 Base-Backbone interact. energy: 1.743 local terms energy: -117.015690 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -515.182795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.182795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758746 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.758 local terms energy: -142.488136 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -520.878677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.878677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329871 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.758 local terms energy: -149.592947 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -39.177 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -558.310130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890843 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.002 local terms energy: -148.236387 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -499.522983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.475669 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.807 local terms energy: -128.106800 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -37.019 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: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -529.045447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.045447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989305 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.002 local terms energy: -144.972216 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -475.340995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.217753 (E_RNA) where: Base-Base interactions energy: -339.644 where: short stacking energy: -130.481 Base-Backbone interact. energy: -0.886 local terms energy: -139.912461 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.840439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.146821 (E_RNA) where: Base-Base interactions energy: -332.983 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.082 local terms energy: -126.082447 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -410.325848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.325848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.407675 (E_RNA) where: Base-Base interactions energy: -306.806 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.075 local terms energy: -110.526905 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 7.082 (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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -428.576429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.576429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.570761 (E_RNA) where: Base-Base interactions energy: -314.492 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.471 local terms energy: -119.607180 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -400.967891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.967891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275944 (E_RNA) where: Base-Base interactions energy: -293.490 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.243 local terms energy: -112.542432 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -512.462871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.462871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005871 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.366 local terms energy: -147.639121 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -563.769601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871422 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.001 local terms energy: -150.667955 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -513.941485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.941485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.448339 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -136.447 Base-Backbone interact. energy: 4.068 local terms energy: -141.439669 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -540.838636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.838636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566649 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.001 local terms energy: -155.698508 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -45.010 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -494.422900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380381 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -130.414 Base-Backbone interact. energy: -0.275 local terms energy: -127.757817 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -460.803835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.803835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.507165 (E_RNA) where: Base-Base interactions energy: -341.135 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.143 local terms energy: -125.229215 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -437.795836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.795836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.657265 (E_RNA) where: Base-Base interactions energy: -324.148 where: short stacking energy: -123.622 Base-Backbone interact. energy: 1.033 local terms energy: -124.542309 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -426.264791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.264791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.748465 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -113.903 Base-Backbone interact. energy: 2.164 local terms energy: -114.489117 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -377.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.878911 (E_RNA) where: Base-Base interactions energy: -261.812 where: short stacking energy: -88.941 Base-Backbone interact. energy: -0.430 local terms energy: -125.637194 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 9.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -389.102347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.102347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.200097 (E_RNA) where: Base-Base interactions energy: -274.961 where: short stacking energy: -102.100 Base-Backbone interact. energy: 0.693 local terms energy: -123.932329 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -567.382965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471642 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.289 local terms energy: -162.514090 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -47.377 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: 20 Temperature: 0.950000 Total energy: -503.664187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.664187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.036321 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -138.688 Base-Backbone interact. energy: 0.934 local terms energy: -147.937034 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -550.734685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809793 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.001 local terms energy: -146.360852 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -518.851961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.851961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.044955 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.112 local terms energy: -137.537797 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.607 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: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -498.559344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646363 (E_RNA) where: Base-Base interactions energy: -358.991 where: short stacking energy: -130.001 Base-Backbone interact. energy: -1.643 local terms energy: -139.086213 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -457.272396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.595721 (E_RNA) where: Base-Base interactions energy: -336.133 where: short stacking energy: -134.960 Base-Backbone interact. energy: 0.682 local terms energy: -131.947196 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -456.680930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.212945 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -115.571 Base-Backbone interact. energy: 0.772 local terms energy: -129.909264 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 1.532 (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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -416.658425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.658425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.879400 (E_RNA) where: Base-Base interactions energy: -319.192 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.255 local terms energy: -105.432467 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -414.015409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.015409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.499647 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -112.197 Base-Backbone interact. energy: -0.298 local terms energy: -108.204691 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -373.908970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.908970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.950182 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.636 local terms energy: -119.409000 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -566.834725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232273 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.003 local terms energy: -157.586887 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.396 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -564.361395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718525 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.003 local terms energy: -158.569413 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.764 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -490.491290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.491290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.740193 (E_RNA) where: Base-Base interactions energy: -358.307 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.928 local terms energy: -138.505389 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -515.283008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.283008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297551 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.145 local terms energy: -145.147264 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -500.534438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.534438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.445553 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -135.424 Base-Backbone interact. energy: -0.272 local terms energy: -125.892624 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -457.036585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.036585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.503613 (E_RNA) where: Base-Base interactions energy: -338.504 where: short stacking energy: -123.236 Base-Backbone interact. energy: 2.863 local terms energy: -129.862545 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -462.347247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.347247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.832902 (E_RNA) where: Base-Base interactions energy: -347.684 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.380 local terms energy: -120.768825 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -415.103066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997244 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.235 local terms energy: -102.442897 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -438.239971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875644 (E_RNA) where: Base-Base interactions energy: -321.213 where: short stacking energy: -126.531 Base-Backbone interact. energy: -0.014 local terms energy: -124.648342 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -395.915476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.915476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.007877 (E_RNA) where: Base-Base interactions energy: -293.073 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.142 local terms energy: -111.792776 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -577.347955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450732 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.587 local terms energy: -160.427796 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.477 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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -573.875639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.875639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097337 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.020 local terms energy: -161.460845 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -513.986849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.443025 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -134.529 Base-Backbone interact. energy: 0.345 local terms energy: -141.906833 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.376 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: 22 Temperature: 1.050000 Total energy: -501.302306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.302306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416245 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.218 local terms energy: -145.965280 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -500.629247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761089 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -134.636 Base-Backbone interact. energy: -0.328 local terms energy: -128.429446 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -447.667176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.667176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.378143 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -117.735 Base-Backbone interact. energy: 0.776 local terms energy: -111.122556 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.721648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.721648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178119 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.188 local terms energy: -135.321670 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -407.149802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.149802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.064890 (E_RNA) where: Base-Base interactions energy: -317.939 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.129 local terms energy: -95.997801 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 6.915 (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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -408.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.518501 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -110.607 Base-Backbone interact. energy: 1.117 local terms energy: -122.515326 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -460.405736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.405736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.048551 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -132.016 Base-Backbone interact. energy: 2.800 local terms energy: -127.644954 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.952645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186994 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.387 local terms energy: -163.119111 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -559.895511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980910 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.029 local terms energy: -153.675650 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -522.491616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.491616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.335392 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -144.978 Base-Backbone interact. energy: 2.325 local terms energy: -145.644365 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -521.767188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.973060 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.346 local terms energy: -146.524595 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -478.143485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.143485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.363486 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.226 local terms energy: -128.378539 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 5.220 (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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -452.886248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.851293 (E_RNA) where: Base-Base interactions energy: -345.893 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.249 local terms energy: -116.777984 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -443.361071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.361071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.386402 (E_RNA) where: Base-Base interactions energy: -328.307 where: short stacking energy: -106.082 Base-Backbone interact. energy: 1.313 local terms energy: -123.392219 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -440.674428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.193034 (E_RNA) where: Base-Base interactions energy: -313.911 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.245 local terms energy: -131.036541 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -33.722 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -397.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.591057 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.499 local terms energy: -109.953549 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -513.649136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.844570 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.004 local terms energy: -139.340334 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.826 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -582.585224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779124 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.001 local terms energy: -167.107839 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -575.397273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495396 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.005 local terms energy: -163.161955 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.384 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -545.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745518 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.735 local terms energy: -150.507022 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -509.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.927679 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.415 local terms energy: -132.633170 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -41.115 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -455.887253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.887253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.977487 (E_RNA) where: Base-Base interactions energy: -324.692 where: short stacking energy: -125.748 Base-Backbone interact. energy: -0.386 local terms energy: -137.899784 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -454.821639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.116215 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.557 local terms energy: -127.921197 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.926508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.926508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.595536 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -121.442 Base-Backbone interact. energy: -0.218 local terms energy: -125.471743 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -412.473425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.473425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.725095 (E_RNA) where: Base-Base interactions energy: -298.793 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.205 local terms energy: -123.727632 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -526.219671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.219671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925748 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.001 local terms energy: -135.416404 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -359.194886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.194886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.189172 (E_RNA) where: Base-Base interactions energy: -265.291 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.648 local terms energy: -100.250821 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -581.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541185 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.592 local terms energy: -160.967145 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -579.308992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592832 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -166.581451 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -51.031 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -549.602544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831841 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -148.441 Base-Backbone interact. energy: -1.353 local terms energy: -146.713411 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -511.827816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.087469 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -141.758 Base-Backbone interact. energy: 0.066 local terms energy: -139.524183 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 1.260 (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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -464.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994495 (E_RNA) where: Base-Base interactions energy: -350.163 where: short stacking energy: -126.488 Base-Backbone interact. energy: 4.527 local terms energy: -128.358852 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 9.459 (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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -445.082037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.082037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171820 (E_RNA) where: Base-Base interactions energy: -340.838 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.681 local terms energy: -107.652963 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -455.088235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.088235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.950486 (E_RNA) where: Base-Base interactions energy: -336.763 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.355 local terms energy: -121.832299 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -528.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415253 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.041 local terms energy: -138.073127 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -381.984387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.984387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.178564 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -82.711 Base-Backbone interact. energy: 0.712 local terms energy: -113.132652 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -26.901 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -368.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.009388 (E_RNA) where: Base-Base interactions energy: -281.482 where: short stacking energy: -92.978 Base-Backbone interact. energy: -0.440 local terms energy: -94.087568 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -579.134571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924383 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.005 local terms energy: -167.865598 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.830 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -570.501591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.501591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985239 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.002 local terms energy: -162.082592 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -550.612602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772162 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.923 local terms energy: -144.105263 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -43.467 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: 26 Temperature: 1.050000 Total energy: -517.307523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847774 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -143.400 Base-Backbone interact. energy: 1.429 local terms energy: -155.792044 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -481.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065446 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.783 local terms energy: -126.466225 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -446.522486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.522486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550595 (E_RNA) where: Base-Base interactions energy: -335.216 where: short stacking energy: -126.324 Base-Backbone interact. energy: 0.339 local terms energy: -118.673624 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 7.028 (S_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: 26 Temperature: 1.200000 Total energy: -534.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197275 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -145.972 Base-Backbone interact. energy: 0.886 local terms energy: -148.839615 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -457.388442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.388442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.265721 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.087 local terms energy: -131.125858 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -372.018730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.018730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884631 (E_RNA) where: Base-Base interactions energy: -277.121 where: short stacking energy: -104.197 Base-Backbone interact. energy: 0.479 local terms energy: -106.242258 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -375.607978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104322 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.210 local terms energy: -129.487360 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -32.241 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: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -574.633859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790867 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.051 local terms energy: -158.752565 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -51.285 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -573.193439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.193439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443419 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -158.256649 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -549.390088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702886 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.515 local terms energy: -143.787324 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -526.277122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.277122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.452937 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.053 local terms energy: -154.909611 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -42.235 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -470.850350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.569841 (E_RNA) where: Base-Base interactions energy: -344.604 where: short stacking energy: -126.202 Base-Backbone interact. energy: 0.079 local terms energy: -129.045013 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -532.546865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655466 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.077 local terms energy: -136.674401 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -450.847646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.847646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.420743 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -122.774 Base-Backbone interact. energy: -0.231 local terms energy: -118.879377 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -457.252268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.252268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.195729 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.043 local terms energy: -117.527457 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -35.357 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -360.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135652 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -91.926 Base-Backbone interact. energy: 0.877 local terms energy: -109.864671 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 13.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -372.284131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.615384 (E_RNA) where: Base-Base interactions energy: -273.233 where: short stacking energy: -106.669 Base-Backbone interact. energy: 0.049 local terms energy: -107.431394 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -577.430057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986101 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.000 local terms energy: -159.838346 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -51.595 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -570.563229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639847 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.001 local terms energy: -148.072616 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.397 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -525.602743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867211 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -135.830 Base-Backbone interact. energy: -0.426 local terms energy: -157.773078 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -41.867 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -538.096976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511480 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -139.149 Base-Backbone interact. energy: -1.586 local terms energy: -145.997748 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -539.610670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238106 (E_RNA) where: Base-Base interactions energy: -387.702 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.003 local terms energy: -152.533496 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.458 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: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -458.025844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.245111 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.216 local terms energy: -122.481278 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -471.719991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.719991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488462 (E_RNA) where: Base-Base interactions energy: -345.992 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.454 local terms energy: -128.538140 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -444.725402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.725402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.481911 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.621 local terms energy: -118.680343 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -372.092530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.092530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574664 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -87.493 Base-Backbone interact. energy: 0.427 local terms energy: -117.063549 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 6.482 (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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -365.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.701206 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.018 local terms energy: -114.220929 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 17.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -581.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320196 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.558187 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -542.206383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595106 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.340 local terms energy: -157.554413 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -42.162 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: 29 Temperature: 1.000000 Total energy: -570.606065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217029 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.123 local terms energy: -157.615122 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.519 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -544.205913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.837125 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.003 local terms energy: -138.158562 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -536.431228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.664333 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.368 local terms energy: -133.485141 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -485.334414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.098358 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.011 local terms energy: -128.630627 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -448.028126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.975591 (E_RNA) where: Base-Base interactions energy: -343.084 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.108 local terms energy: -106.783352 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.964116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.964116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757256 (E_RNA) where: Base-Base interactions energy: -341.778 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.565 local terms energy: -120.414120 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 9.793 (S_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: 29 Temperature: 1.300000 Total energy: -359.024570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.024570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.068537 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.029 local terms energy: -100.055850 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -371.650802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.104255 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.293 local terms energy: -117.985201 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -596.446267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565337 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.005 local terms energy: -170.393438 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -539.186460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.186460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519081 (E_RNA) where: Base-Base interactions energy: -383.953 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.017 local terms energy: -156.548751 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -565.085146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311052 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.001 local terms energy: -166.077889 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -558.182367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617113 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.127 local terms energy: -146.512798 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -535.688906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834466 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.580 local terms energy: -147.021383 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -474.863165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.863165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531614 (E_RNA) where: Base-Base interactions energy: -353.031 where: short stacking energy: -127.821 Base-Backbone interact. energy: -0.112 local terms energy: -126.388616 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -461.437334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510436 (E_RNA) where: Base-Base interactions energy: -332.236 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.342 local terms energy: -132.932285 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -458.303628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.190992 (E_RNA) where: Base-Base interactions energy: -339.299 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.541 local terms energy: -123.350503 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -409.603792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.844495 (E_RNA) where: Base-Base interactions energy: -302.681 where: short stacking energy: -104.945 Base-Backbone interact. energy: 1.129 local terms energy: -115.292838 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 7.241 (S_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: 30 Temperature: 1.350000 Total energy: -360.447749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.447749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.334151 (E_RNA) where: Base-Base interactions energy: -248.150 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.543 local terms energy: -119.640954 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -581.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.971838 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -166.668473 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.186 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -568.698036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.037145 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -156.946900 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -525.649343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.649343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415918 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -144.711 Base-Backbone interact. energy: 2.052 local terms energy: -143.733774 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.662 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -563.632349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.632349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988219 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.020 local terms energy: -162.382458 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.416 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -529.701164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451416 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.890 local terms energy: -145.702965 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -475.710535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.710535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293558 (E_RNA) where: Base-Base interactions energy: -341.228 where: short stacking energy: -112.452 Base-Backbone interact. energy: 0.115 local terms energy: -138.181071 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -459.619441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.619441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498777 (E_RNA) where: Base-Base interactions energy: -357.386 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.394 local terms energy: -107.719430 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -433.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.595196 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.732 local terms energy: -106.702706 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -409.129345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.129345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.429552 (E_RNA) where: Base-Base interactions energy: -297.594 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.473 local terms energy: -117.362448 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -344.896939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.896939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.446128 (E_RNA) where: Base-Base interactions energy: -246.275 where: short stacking energy: -84.337 Base-Backbone interact. energy: -1.188 local terms energy: -105.983304 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -585.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644128 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.002 local terms energy: -170.157039 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -52.084 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -568.902301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231255 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.003 local terms energy: -159.946392 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -569.093479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462803 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.000 local terms energy: -149.028324 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -516.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102763 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -141.793 Base-Backbone interact. energy: 2.414 local terms energy: -139.464502 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -39.078 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -531.306270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744617 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.617 local terms energy: -147.522248 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -45.592 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -470.198820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.561694 (E_RNA) where: Base-Base interactions energy: -343.102 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.157 local terms energy: -134.302990 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -459.815961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.815961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329332 (E_RNA) where: Base-Base interactions energy: -336.141 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.271 local terms energy: -133.917671 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -443.959012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.959012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.662438 (E_RNA) where: Base-Base interactions energy: -316.631 where: short stacking energy: -113.969 Base-Backbone interact. energy: 0.048 local terms energy: -135.079480 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 7.703 (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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -392.821545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.821545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001158 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -104.055 Base-Backbone interact. energy: 0.363 local terms energy: -115.417946 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -325.891126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.217083 (E_RNA) where: Base-Base interactions energy: -226.421 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.356 local terms energy: -115.439582 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 16.326 (S_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: 33 Temperature: 0.900000 Total energy: -585.210935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371279 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.013 local terms energy: -159.458299 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -52.179 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: 33 Temperature: 0.950000 Total energy: -579.008694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042754 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.247 local terms energy: -162.918331 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.591 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: 33 Temperature: 1.000000 Total energy: -560.167509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650107 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.005 local terms energy: -153.234059 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -536.430061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.430061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924365 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -135.096 Base-Backbone interact. energy: -1.007 local terms energy: -145.434799 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -507.261632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.261632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457624 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.055 local terms energy: -141.496402 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -463.956763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.956763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.192891 (E_RNA) where: Base-Base interactions energy: -345.706 where: short stacking energy: -127.494 Base-Backbone interact. energy: -1.877 local terms energy: -121.610027 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -457.259856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.259856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.873105 (E_RNA) where: Base-Base interactions energy: -332.191 where: short stacking energy: -131.133 Base-Backbone interact. energy: 0.427 local terms energy: -133.109725 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -444.177145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.177145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.684586 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.301 local terms energy: -127.380385 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -389.034946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.034946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886184 (E_RNA) where: Base-Base interactions energy: -284.792 where: short stacking energy: -104.286 Base-Backbone interact. energy: 0.828 local terms energy: -110.921634 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -294.560342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.560342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503712 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -72.473 Base-Backbone interact. energy: 0.468 local terms energy: -95.122863 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -576.688850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.688850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393437 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.001 local terms energy: -164.832112 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -577.982349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121122 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.016 local terms energy: -162.044180 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -546.075462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436375 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.377 local terms energy: -145.428110 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -552.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477280 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.163 local terms energy: -150.091124 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.561 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -492.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.931343 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -134.454 Base-Backbone interact. energy: -1.475 local terms energy: -130.886464 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -503.019692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.358929 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -130.192 Base-Backbone interact. energy: 1.247 local terms energy: -132.139459 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -458.335738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.335738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513289 (E_RNA) where: Base-Base interactions energy: -329.319 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.239 local terms energy: -133.955136 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 5.178 (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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -458.917990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.662555 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -126.112 Base-Backbone interact. energy: 0.933 local terms energy: -131.820078 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -41.084 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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -402.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.812012 (E_RNA) where: Base-Base interactions energy: -274.382 where: short stacking energy: -92.565 Base-Backbone interact. energy: 0.275 local terms energy: -133.705652 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -303.718751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.867397 (E_RNA) where: Base-Base interactions energy: -210.015 where: short stacking energy: -73.717 Base-Backbone interact. energy: 4.740 local terms energy: -112.591683 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 14.149 (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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -575.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558389 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.296 local terms energy: -153.720772 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.089 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -546.764356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.207095 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -144.638 Base-Backbone interact. energy: 0.777 local terms energy: -150.411553 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -46.227 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -566.176167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881334 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.031 local terms energy: -150.758619 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -556.629948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236920 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.004 local terms energy: -158.801134 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.883 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -482.862315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.703533 (E_RNA) where: Base-Base interactions energy: -355.941 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.595 local terms energy: -131.167881 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.243107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.243107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829773 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -131.259 Base-Backbone interact. energy: 3.956 local terms energy: -138.871073 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -470.685854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.685854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.884751 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.279 local terms energy: -137.036775 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -447.000024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.000024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.142671 (E_RNA) where: Base-Base interactions energy: -325.092 where: short stacking energy: -113.977 Base-Backbone interact. energy: 2.383 local terms energy: -127.434000 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -384.295205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.295205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.121973 (E_RNA) where: Base-Base interactions energy: -281.288 where: short stacking energy: -100.103 Base-Backbone interact. energy: 1.644 local terms energy: -113.478114 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -360.722563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.722563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.986847 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.034 local terms energy: -99.799902 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -575.150724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678889 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.005 local terms energy: -164.862943 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.782 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -556.529652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694560 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.656 local terms energy: -157.342077 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -45.342 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -571.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865831 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.245 local terms energy: -167.019372 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.857 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: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -554.933939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.051203 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.001 local terms energy: -149.946179 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.538 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -511.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.453463 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -137.586 Base-Backbone interact. energy: -1.154 local terms energy: -143.452432 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -42.328 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -475.611431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.611431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.283130 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -133.758 Base-Backbone interact. energy: -1.624 local terms energy: -132.241476 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -483.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698981 (E_RNA) where: Base-Base interactions energy: -338.321 where: short stacking energy: -121.763 Base-Backbone interact. energy: 0.175 local terms energy: -149.552820 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.919 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -435.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.450058 (E_RNA) where: Base-Base interactions energy: -334.090 where: short stacking energy: -121.061 Base-Backbone interact. energy: -0.041 local terms energy: -105.318955 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -417.180500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.180500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.109343 (E_RNA) where: Base-Base interactions energy: -309.959 where: short stacking energy: -112.954 Base-Backbone interact. energy: 1.424 local terms energy: -110.574751 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -347.622812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.622812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.652398 (E_RNA) where: Base-Base interactions energy: -246.494 where: short stacking energy: -95.807 Base-Backbone interact. energy: 3.440 local terms energy: -111.599026 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -580.341118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.424932 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.002 local terms energy: -163.382817 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.463 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -573.060445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251674 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -164.293234 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -546.704926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640557 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.835 local terms energy: -158.927174 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -558.257138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902112 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.002 local terms energy: -154.544418 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.340 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -521.826324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.826324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367583 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.327 local terms energy: -137.277919 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -488.153615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.153615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.014768 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -127.567 Base-Backbone interact. energy: -0.090 local terms energy: -145.856399 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -473.560279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.560279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.424957 (E_RNA) where: Base-Base interactions energy: -355.035 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.261 local terms energy: -127.128513 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -443.953283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.953283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367234 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -113.808 Base-Backbone interact. energy: -1.050 local terms energy: -115.748538 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -458.359388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.359388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.812589 (E_RNA) where: Base-Base interactions energy: -337.119 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.213 local terms energy: -127.479886 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -353.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.294459 (E_RNA) where: Base-Base interactions energy: -255.921 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.050 local terms energy: -106.322874 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -29.983 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -584.723163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802416 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.002 local terms energy: -163.122511 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752888 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.004 local terms energy: -170.137096 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -572.118845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341017 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.001 local terms energy: -149.935830 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -544.082243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.082243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243887 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.034 local terms energy: -144.284583 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -460.298221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.298221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496407 (E_RNA) where: Base-Base interactions energy: -336.417 where: short stacking energy: -122.632 Base-Backbone interact. energy: 0.678 local terms energy: -128.757991 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 4.198 (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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -509.995645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.995645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480969 (E_RNA) where: Base-Base interactions energy: -376.178 where: short stacking energy: -141.523 Base-Backbone interact. energy: 0.998 local terms energy: -138.301713 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -43.078 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -468.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.385570 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.543 local terms energy: -124.176167 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -37.731 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -430.804505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.804505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.209148 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.168 local terms energy: -116.690760 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -443.996249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.996249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.599109 (E_RNA) where: Base-Base interactions energy: -315.603 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.995 local terms energy: -129.500019 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -375.591889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.510033 (E_RNA) where: Base-Base interactions energy: -269.128 where: short stacking energy: -92.414 Base-Backbone interact. energy: 0.368 local terms energy: -115.749676 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -580.085170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362411 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.004 local terms energy: -163.952161 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -572.402975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751420 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -152.775012 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -570.687370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065119 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.009 local terms energy: -166.118690 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.288 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -539.662804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901129 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.659 local terms energy: -151.210657 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -477.050075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.050075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520743 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.438 local terms energy: -132.443216 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 7.471 (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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -497.605130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.605130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.381057 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -132.645 Base-Backbone interact. energy: 0.417 local terms energy: -135.561450 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -38.479 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -446.523862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.523862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340746 (E_RNA) where: Base-Base interactions energy: -334.701 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.670 local terms energy: -113.970468 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -435.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.591060 (E_RNA) where: Base-Base interactions energy: -328.013 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.128 local terms energy: -117.449548 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -444.809918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.809918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.283932 (E_RNA) where: Base-Base interactions energy: -332.347 where: short stacking energy: -122.182 Base-Backbone interact. energy: 2.745 local terms energy: -118.681668 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -366.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.147149 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.121 local terms energy: -118.873009 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -584.763886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977640 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.002 local terms energy: -164.875415 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.535 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -578.954301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037831 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.009 local terms energy: -164.789106 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.749 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -542.945654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.945654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.426678 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.036 local terms energy: -154.056444 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -45.122 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -556.832675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386840 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.004 local terms energy: -160.753004 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.773 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -498.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706839 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -129.263 Base-Backbone interact. energy: 0.547 local terms energy: -140.338615 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -463.406903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.406903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.474828 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -119.648 Base-Backbone interact. energy: 1.341 local terms energy: -123.899873 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -37.004 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -441.356326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.356326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.362028 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.588 local terms energy: -120.243204 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 8.006 (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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -442.059498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.059498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.708035 (E_RNA) where: Base-Base interactions energy: -336.233 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.484 local terms energy: -114.990448 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 9.649 (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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -379.811096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.811096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347764 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.181 local terms energy: -121.279136 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 7.537 (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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -435.344508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.344508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.879311 (E_RNA) where: Base-Base interactions energy: -335.690 where: short stacking energy: -109.583 Base-Backbone interact. energy: 1.070 local terms energy: -102.259742 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.693292 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -170.439 Base-Backbone interact. energy: 0.153 local terms energy: -176.666506 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -577.692282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045699 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.012 local terms energy: -164.894410 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.826 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -549.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432386 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.116 local terms energy: -156.116265 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -559.827922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.437239 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.167 local terms energy: -160.318355 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -51.547 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -505.234638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747695 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -133.517 Base-Backbone interact. energy: 0.809 local terms energy: -138.182138 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -475.291741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.492283 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -126.997 Base-Backbone interact. energy: -0.362 local terms energy: -133.932921 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -458.475740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428364 (E_RNA) where: Base-Base interactions energy: -331.676 where: short stacking energy: -125.350 Base-Backbone interact. energy: 1.456 local terms energy: -133.208097 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -470.449166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445253 (E_RNA) where: Base-Base interactions energy: -348.870 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.293 local terms energy: -124.281797 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 2.996 (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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -365.991997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.991997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960060 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -81.078 Base-Backbone interact. energy: 0.271 local terms energy: -110.413489 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -443.877655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.877655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.614854 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -116.938 Base-Backbone interact. energy: 0.605 local terms energy: -116.986668 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -586.793069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018299 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.000 local terms energy: -170.638029 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -49.747 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.354929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533199 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.001 local terms energy: -166.114092 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -51.766 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -557.375980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612857 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -148.945 Base-Backbone interact. energy: -1.295 local terms energy: -158.360733 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -559.577259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792313 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.004 local terms energy: -147.193962 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -521.051663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665042 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -135.696 Base-Backbone interact. energy: -1.060 local terms energy: -141.812321 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -469.773267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.570853 (E_RNA) where: Base-Base interactions energy: -345.565 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.342 local terms energy: -127.663985 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -460.350746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.350746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.969068 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.577 local terms energy: -111.673992 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 4.618 (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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -450.490208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.490208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.234360 (E_RNA) where: Base-Base interactions energy: -339.729 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.459 local terms energy: -112.046946 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.744 (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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -440.601747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.601747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.015270 (E_RNA) where: Base-Base interactions energy: -320.508 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.118 local terms energy: -124.388725 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -352.780618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.780618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.081352 (E_RNA) where: Base-Base interactions energy: -256.348 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.264 local terms energy: -107.469167 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -582.853392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124019 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.002 local terms energy: -160.161181 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -574.425507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663841 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.002 local terms energy: -158.630722 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -552.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683123 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.470 local terms energy: -148.330934 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -550.328487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762160 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.208 local terms energy: -157.507814 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.324 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -515.223100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.223100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128680 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -140.336 Base-Backbone interact. energy: 0.621 local terms energy: -133.311672 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.306 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -471.817415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.817415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.995733 (E_RNA) where: Base-Base interactions energy: -341.782 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.222 local terms energy: -134.991757 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -463.833842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.833842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.230964 (E_RNA) where: Base-Base interactions energy: -345.075 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.525 local terms energy: -121.630934 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 3.397 (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: 43 Temperature: 1.250000 Total energy: -448.398335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.398335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826605 (E_RNA) where: Base-Base interactions energy: -336.856 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.176 local terms energy: -113.794631 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -38.660 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -445.852091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.852091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.455137 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -111.469 Base-Backbone interact. energy: 0.408 local terms energy: -123.261797 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -347.243666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.955181 (E_RNA) where: Base-Base interactions energy: -244.673 where: short stacking energy: -89.665 Base-Backbone interact. energy: 0.464 local terms energy: -115.746369 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 12.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -578.792815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163501 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.005 local terms energy: -163.682356 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -580.373650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591596 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.001 local terms energy: -162.705979 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -50.876 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -560.091813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348180 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -158.357 Base-Backbone interact. energy: 1.128 local terms energy: -147.349728 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -48.187 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -547.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952550 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.009 local terms energy: -156.051165 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -513.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144985 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -142.277 Base-Backbone interact. energy: -1.101 local terms energy: -139.646271 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -455.370287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.370287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.457756 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.140 local terms energy: -116.082638 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -466.177243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.177243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.583375 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.236 local terms energy: -126.934177 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -432.957687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.957687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.018490 (E_RNA) where: Base-Base interactions energy: -311.807 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.611 local terms energy: -126.600771 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -427.411030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.411030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.287586 (E_RNA) where: Base-Base interactions energy: -309.112 where: short stacking energy: -101.207 Base-Backbone interact. energy: -0.082 local terms energy: -120.093248 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -328.913451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.913451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.071051 (E_RNA) where: Base-Base interactions energy: -235.919 where: short stacking energy: -85.186 Base-Backbone interact. energy: 1.400 local terms energy: -104.552274 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -576.412712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614270 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.280 local terms energy: -166.522474 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -560.629785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.217522 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.653651 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.800 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -570.060134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319403 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.001 local terms energy: -158.771281 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -546.922041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.922041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445314 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -147.319 Base-Backbone interact. energy: -1.092 local terms energy: -151.322550 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -514.374228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390085 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.186 local terms energy: -145.998993 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -461.528842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.735364 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.144 local terms energy: -135.810325 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -463.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414988 (E_RNA) where: Base-Base interactions energy: -342.455 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.134 local terms energy: -122.825949 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -444.244794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.244794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.564498 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -113.117 Base-Backbone interact. energy: 0.596 local terms energy: -131.853761 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -442.125453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.366682 (E_RNA) where: Base-Base interactions energy: -324.316 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.321 local terms energy: -123.730112 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -334.539323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.617533 (E_RNA) where: Base-Base interactions energy: -234.871 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.921 local terms energy: -110.825621 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -581.723456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817887 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.642944 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.957 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -577.129469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422361 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.212 local terms energy: -168.309200 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.055 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -539.131700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946052 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.801 local terms energy: -151.749017 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -563.195748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566748 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.042 local terms energy: -156.727668 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.455 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -474.109017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.807001 (E_RNA) where: Base-Base interactions energy: -344.417 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.783 local terms energy: -137.607002 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 8.698 (S_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: 46 Temperature: 1.150000 Total energy: -514.355690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422824 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -142.969 Base-Backbone interact. energy: 1.383 local terms energy: -136.516532 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -41.837 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -463.540664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.540664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.903028 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.140 local terms energy: -134.839753 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -447.633945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.633945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141989 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -122.877 Base-Backbone interact. energy: 8.312 local terms energy: -133.567481 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 4.508 (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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -459.258262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.258262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.720973 (E_RNA) where: Base-Base interactions energy: -328.458 where: short stacking energy: -112.946 Base-Backbone interact. energy: 2.633 local terms energy: -136.896447 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 3.463 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -362.359172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.359172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401048 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -90.323 Base-Backbone interact. energy: -0.375 local terms energy: -101.810792 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 11.042 (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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -580.320737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596846 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.007 local terms energy: -164.733292 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -52.485 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -535.879969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.982185 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -148.119 Base-Backbone interact. energy: -0.451 local terms energy: -143.188628 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -561.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.214868 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.014 local terms energy: -152.987418 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.957 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: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -552.562554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182926 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.015 local terms energy: -153.721496 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -477.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.972214 (E_RNA) where: Base-Base interactions energy: -349.444 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.069 local terms energy: -136.459295 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -463.217978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.217978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.665337 (E_RNA) where: Base-Base interactions energy: -338.601 where: short stacking energy: -128.044 Base-Backbone interact. energy: 0.759 local terms energy: -127.824043 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -496.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181417 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -133.789 Base-Backbone interact. energy: 0.418 local terms energy: -151.486521 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.306488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.306488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.533817 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -119.029 Base-Backbone interact. energy: -1.531 local terms energy: -117.868719 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -36.060 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: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -454.866544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.866544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.392709 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -115.654 Base-Backbone interact. energy: 0.345 local terms energy: -119.603867 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -31.566 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -350.842026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.842026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.964054 (E_RNA) where: Base-Base interactions energy: -254.573 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.023 local terms energy: -104.367735 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -580.112457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263672 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.295 local terms energy: -168.050235 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.353 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -548.885949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.885949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.245852 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -150.732 Base-Backbone interact. energy: -1.042 local terms energy: -147.914516 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -45.097 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -558.838434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236366 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.000 local terms energy: -150.557677 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -570.762950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328829 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.046 local terms energy: -163.355988 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.810 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: 48 Temperature: 1.100000 Total energy: -477.845274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064998 (E_RNA) where: Base-Base interactions energy: -349.733 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.450 local terms energy: -135.881137 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -471.794266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.794266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.461095 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.327 local terms energy: -139.834852 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -500.884717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293092 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -135.284 Base-Backbone interact. energy: 0.775 local terms energy: -143.532320 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -453.785344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.785344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.478821 (E_RNA) where: Base-Base interactions energy: -327.230 where: short stacking energy: -117.454 Base-Backbone interact. energy: -0.402 local terms energy: -129.846844 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -348.211574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.211574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.838725 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -91.931 Base-Backbone interact. energy: -1.188 local terms energy: -108.642894 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -430.958020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.958020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.443378 (E_RNA) where: Base-Base interactions energy: -321.548 where: short stacking energy: -116.098 Base-Backbone interact. energy: 2.930 local terms energy: -114.825052 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -581.591529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278008 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.003 local terms energy: -168.535797 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.953 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -548.668003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.668003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998737 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.642 local terms energy: -143.318337 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -44.914 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -564.719647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120978 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.001 local terms energy: -160.171536 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.074 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -565.379148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753782 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.004 local terms energy: -154.803873 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -470.151690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.151690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.468449 (E_RNA) where: Base-Base interactions energy: -340.544 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.445 local terms energy: -133.479637 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 4.317 (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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -499.442432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.442432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538985 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.785 local terms energy: -130.997978 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -462.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.944239 (E_RNA) where: Base-Base interactions energy: -328.545 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.496 local terms energy: -136.903431 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -455.674473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.674473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.603878 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.414 local terms energy: -125.007291 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 4.929 (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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -368.698351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.764436 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.489 local terms energy: -110.476243 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -425.695561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.695561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.926358 (E_RNA) where: Base-Base interactions energy: -307.054 where: short stacking energy: -122.882 Base-Backbone interact. energy: 0.334 local terms energy: -125.205916 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 6.231 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -580.933631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325794 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.433034 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.735 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -557.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675147 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -151.079 Base-Backbone interact. energy: -1.646 local terms energy: -157.622428 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -590.031397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220465 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.002 local terms energy: -169.776541 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -52.523 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: 50 Temperature: 1.050000 Total energy: -564.507009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812740 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.002 local terms energy: -153.643878 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.488 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -510.370488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.370488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118432 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -136.907 Base-Backbone interact. energy: 0.842 local terms energy: -133.729665 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -460.353981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.353981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.849169 (E_RNA) where: Base-Base interactions energy: -340.792 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.785 local terms energy: -125.272345 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 6.495 (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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.342333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.342333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.300715 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -129.366 Base-Backbone interact. energy: 0.543 local terms energy: -114.581812 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -447.841729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.841729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.993359 (E_RNA) where: Base-Base interactions energy: -332.926 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.189 local terms energy: -118.878158 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 4.152 (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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -437.245921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.245921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.456368 (E_RNA) where: Base-Base interactions energy: -310.350 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.085 local terms energy: -130.020844 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -321.682102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.682102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.529040 (E_RNA) where: Base-Base interactions energy: -239.997 where: short stacking energy: -93.600 Base-Backbone interact. energy: -1.875 local terms energy: -97.656821 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 17.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -576.581053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.581053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854417 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.001 local terms energy: -167.067277 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -50.411 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -558.926980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045506 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.557 local terms energy: -153.679434 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -568.446375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772169 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.001 local terms energy: -160.290065 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -558.991404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355123 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.006 local terms energy: -160.868465 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -520.427220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.427220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.274144 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -140.318 Base-Backbone interact. energy: 0.280 local terms energy: -148.590778 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -467.137000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.039219 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.870 local terms energy: -127.955688 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -438.806183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.998227 (E_RNA) where: Base-Base interactions energy: -316.475 where: short stacking energy: -120.058 Base-Backbone interact. energy: -1.102 local terms energy: -126.420792 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -440.409105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.409105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.647211 (E_RNA) where: Base-Base interactions energy: -327.286 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.376 local terms energy: -116.984694 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -435.952798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.952798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263928 (E_RNA) where: Base-Base interactions energy: -311.293 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.486 local terms energy: -133.485231 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 9.311 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -328.974618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.974618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.071420 (E_RNA) where: Base-Base interactions energy: -233.533 where: short stacking energy: -87.472 Base-Backbone interact. energy: 0.038 local terms energy: -112.575950 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 17.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -571.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860367 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -153.201 Base-Backbone interact. energy: 0.391 local terms energy: -164.222531 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -578.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957161 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.001 local terms energy: -161.438055 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.354 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -565.855827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407267 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.001 local terms energy: -156.273607 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -563.698726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865693 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.289 local terms energy: -154.663722 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -48.523 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -519.542198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943966 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.855 local terms energy: -135.638190 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -471.487890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651096 (E_RNA) where: Base-Base interactions energy: -342.848 where: short stacking energy: -121.712 Base-Backbone interact. energy: 0.221 local terms energy: -133.504849 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -461.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.014160 (E_RNA) where: Base-Base interactions energy: -340.880 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.171 local terms energy: -126.963181 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 6.929 (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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -458.191531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.191531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.763432 (E_RNA) where: Base-Base interactions energy: -335.652 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.605 local terms energy: -126.506304 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -439.953646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.953646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.399342 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.196 local terms energy: -128.206452 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -330.372782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.372782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.479992 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -83.200 Base-Backbone interact. energy: -0.427 local terms energy: -89.801534 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 13.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -567.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417920 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.787 local terms energy: -161.499212 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -576.176406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440947 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.001 local terms energy: -162.923288 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -572.451611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791843 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.001 local terms energy: -161.748537 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -566.305978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596412 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -159.888702 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.611 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -522.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524075 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.430 local terms energy: -138.281325 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -453.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.945099 (E_RNA) where: Base-Base interactions energy: -325.629 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.105 local terms energy: -140.211265 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -472.428523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.993843 (E_RNA) where: Base-Base interactions energy: -341.374 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.170 local terms energy: -134.618777 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -459.824498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.824498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.716808 (E_RNA) where: Base-Base interactions energy: -345.497 where: short stacking energy: -121.322 Base-Backbone interact. energy: 0.946 local terms energy: -118.166437 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -462.361262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.362044 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -129.210 Base-Backbone interact. energy: -1.359 local terms energy: -115.555619 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -329.496784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.024510 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.750 local terms energy: -111.175110 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 9.528 (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: 54 Temperature: 0.900000 Total energy: -579.211368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292347 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.280 local terms energy: -163.414871 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -562.423785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547910 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.467 local terms energy: -156.280276 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -567.978527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227692 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.333486 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -572.233768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595875 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.291 local terms energy: -163.940485 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.335 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -506.072384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.072384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046300 (E_RNA) where: Base-Base interactions energy: -368.700 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.168 local terms energy: -138.177735 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.185 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -460.374607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.374607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.931085 (E_RNA) where: Base-Base interactions energy: -344.655 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.336 local terms energy: -120.940081 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -456.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.104590 (E_RNA) where: Base-Base interactions energy: -333.008 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.137 local terms energy: -128.959878 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -465.520013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.520013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043189 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -119.811 Base-Backbone interact. energy: 2.676 local terms energy: -137.012427 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -451.775481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.775481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.569246 (E_RNA) where: Base-Base interactions energy: -314.034 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.903 local terms energy: -138.631338 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -337.205919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.205919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.979776 (E_RNA) where: Base-Base interactions energy: -246.708 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.186 local terms energy: -99.085330 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 8.774 (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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -585.536307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802714 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.001 local terms energy: -165.239206 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -556.494575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628320 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.680 local terms energy: -162.395386 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -562.195677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.278282 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.002 local terms energy: -157.856874 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -559.218517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762678 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.002 local terms energy: -154.394235 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -517.026224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.450620 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -143.000 Base-Backbone interact. energy: 1.167 local terms energy: -140.812061 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -41.899 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: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -479.405665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.405665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798018 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -125.649 Base-Backbone interact. energy: 1.162 local terms energy: -137.318929 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -453.927230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.927230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.109542 (E_RNA) where: Base-Base interactions energy: -325.322 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.488 local terms energy: -137.299629 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 9.182 (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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -474.324969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.082785 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -127.279 Base-Backbone interact. energy: 0.563 local terms energy: -123.595594 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -453.846021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771902 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -120.367 Base-Backbone interact. energy: 1.888 local terms energy: -132.735570 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -346.835607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.835607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152566 (E_RNA) where: Base-Base interactions energy: -254.284 where: short stacking energy: -88.372 Base-Backbone interact. energy: 0.252 local terms energy: -103.120145 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 10.317 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -578.962524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292781 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.002 local terms energy: -172.771719 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -554.970212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227174 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.551 local terms energy: -160.430246 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -571.186555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293741 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.001 local terms energy: -160.567623 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.433229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.433229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813530 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.001 local terms energy: -151.568565 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -50.322 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -512.429045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.281196 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.469 local terms energy: -135.091179 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -482.613751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.988061 (E_RNA) where: Base-Base interactions energy: -348.619 where: short stacking energy: -122.058 Base-Backbone interact. energy: 0.051 local terms energy: -134.420637 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -476.826731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.612156 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -125.367 Base-Backbone interact. energy: 3.261 local terms energy: -124.176175 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -39.471 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -424.170239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.170239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.577062 (E_RNA) where: Base-Base interactions energy: -315.341 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.451 local terms energy: -120.785220 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 12.407 (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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -486.616190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.098882 (E_RNA) where: Base-Base interactions energy: -359.968 where: short stacking energy: -123.196 Base-Backbone interact. energy: 0.757 local terms energy: -128.887224 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -314.477236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.477236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855137 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.152 local terms energy: -106.008911 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 16.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -586.308100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556567 (E_RNA) where: Base-Base interactions energy: -417.868 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.008 local terms energy: -168.680537 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.110726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261700 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.660880 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -549.754935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905917 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.719 local terms energy: -151.189947 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.151 (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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -567.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741095 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.043 local terms energy: -161.812342 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -521.701782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.701782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376461 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.876 local terms energy: -141.654548 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -482.649263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.649263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.905040 (E_RNA) where: Base-Base interactions energy: -339.955 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.185 local terms energy: -143.764729 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -472.838091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.838091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.334080 (E_RNA) where: Base-Base interactions energy: -356.886 where: short stacking energy: -127.730 Base-Backbone interact. energy: 2.802 local terms energy: -121.249939 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -478.913037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.913037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774479 (E_RNA) where: Base-Base interactions energy: -346.483 where: short stacking energy: -120.424 Base-Backbone interact. energy: -0.938 local terms energy: -133.353059 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.861 (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: 57 Temperature: 1.300000 Total energy: -416.531238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.531238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.037774 (E_RNA) where: Base-Base interactions energy: -306.834 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.415 local terms energy: -122.789003 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 13.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -326.849153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.849153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.064231 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -81.305 Base-Backbone interact. energy: 0.253 local terms energy: -96.097399 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -584.589635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884242 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -166.334071 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -579.705463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064019 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -163.273114 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.139 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -555.474636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622113 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.255 local terms energy: -148.108968 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -563.004230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362132 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.005 local terms energy: -149.267400 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.618 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -521.904655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676235 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -145.525 Base-Backbone interact. energy: 3.688 local terms energy: -146.082758 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -482.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973995 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.056 local terms energy: -132.511547 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -494.966303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.966303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.276058 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -132.058 Base-Backbone interact. energy: -1.437 local terms energy: -135.355710 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -470.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.675295 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.169 local terms energy: -121.250378 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -419.042546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.042546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.054928 (E_RNA) where: Base-Base interactions energy: -309.785 where: short stacking energy: -114.801 Base-Backbone interact. energy: -0.501 local terms energy: -119.768957 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 11.012 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -309.119400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.119400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.094065 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.329 local terms energy: -94.320900 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 14.975 (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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -580.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364841 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.001 local terms energy: -169.472427 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -573.087218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231378 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.001 local terms energy: -161.008654 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -547.618071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180338 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.273 local terms energy: -149.280561 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -569.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.760144 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.042 local terms energy: -164.992225 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.679 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -523.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.402906 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -145.345 Base-Backbone interact. energy: 2.236 local terms energy: -143.388223 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -492.063561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.478117 (E_RNA) where: Base-Base interactions energy: -365.591 where: short stacking energy: -129.615 Base-Backbone interact. energy: 0.570 local terms energy: -128.456764 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.415 (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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -474.295393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921509 (E_RNA) where: Base-Base interactions energy: -348.509 where: short stacking energy: -123.585 Base-Backbone interact. energy: 0.221 local terms energy: -127.632649 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -37.394 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -464.974362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.165198 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.048 local terms energy: -115.747317 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 3.191 (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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -413.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225325 (E_RNA) where: Base-Base interactions energy: -303.653 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.533 local terms energy: -119.039935 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -351.750291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.206189 (E_RNA) where: Base-Base interactions energy: -263.856 where: short stacking energy: -99.749 Base-Backbone interact. energy: 3.775 local terms energy: -105.125217 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 13.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -576.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050687 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.000 local terms energy: -160.423878 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -579.776382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908070 (E_RNA) where: Base-Base interactions energy: -414.082 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.000 local terms energy: -165.825477 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.548 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -569.522012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764210 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.002 local terms energy: -153.316456 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.603 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -529.252776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.387747 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.224 local terms energy: -137.157442 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -519.989686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.989686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546132 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -139.232 Base-Backbone interact. energy: 0.202 local terms energy: -144.891412 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -508.459634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.459634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.949236 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -137.543 Base-Backbone interact. energy: 2.176 local terms energy: -133.595922 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -471.847502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430824 (E_RNA) where: Base-Base interactions energy: -356.506 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.094 local terms energy: -119.197065 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 3.583 (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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -483.416077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.520571 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.832 local terms energy: -128.793974 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -355.423375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.423375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.387712 (E_RNA) where: Base-Base interactions energy: -257.495 where: short stacking energy: -90.270 Base-Backbone interact. energy: 0.623 local terms energy: -109.515439 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 10.964 (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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -419.883985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.883985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.101239 (E_RNA) where: Base-Base interactions energy: -295.568 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.256 local terms energy: -133.277556 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 9.217 (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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -580.568057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035335 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.009 local terms energy: -165.784397 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.755 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: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -576.169066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443763 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.123 local terms energy: -162.278499 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.149 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -561.526988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947287 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.290 local terms energy: -158.146129 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -513.240202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850212 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -139.913 Base-Backbone interact. energy: 3.900 local terms energy: -138.309833 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -40.105 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -524.354465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.733791 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.545 local terms energy: -127.879099 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -500.275540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.275540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.366113 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -135.015 Base-Backbone interact. energy: 2.317 local terms energy: -133.657083 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -38.815 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -479.749067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347784 (E_RNA) where: Base-Base interactions energy: -345.576 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.007 local terms energy: -136.764284 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -486.774801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.774801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661997 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.485 local terms energy: -124.156334 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -36.220 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -352.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.785600 (E_RNA) where: Base-Base interactions energy: -251.155 where: short stacking energy: -84.744 Base-Backbone interact. energy: 3.485 local terms energy: -114.115569 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -383.842000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.659774 (E_RNA) where: Base-Base interactions energy: -298.298 where: short stacking energy: -99.494 Base-Backbone interact. energy: 0.561 local terms energy: -92.922479 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 6.818 (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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -577.459099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881273 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.123 local terms energy: -160.553161 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.422 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -575.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114663 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.157 local terms energy: -161.250334 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -562.802827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176406 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.295 local terms energy: -158.040349 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -522.876508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.982547 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.389 local terms energy: -151.488115 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -39.903 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -494.272371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.272371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.117210 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -134.663 Base-Backbone interact. energy: 1.017 local terms energy: -134.663182 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -515.861544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.861544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.512293 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.187 local terms energy: -128.334917 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -495.970457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132721 (E_RNA) where: Base-Base interactions energy: -360.383 where: short stacking energy: -128.739 Base-Backbone interact. energy: 0.591 local terms energy: -137.341242 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.634 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -494.455221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.170594 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -138.518 Base-Backbone interact. energy: 0.037 local terms energy: -133.834556 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.994 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -411.962739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.962739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.402045 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -100.867 Base-Backbone interact. energy: 1.198 local terms energy: -117.271007 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -365.412659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.412659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168257 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -82.784 Base-Backbone interact. energy: 0.101 local terms energy: -112.464616 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 9.756 (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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -580.325143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729726 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.042 local terms energy: -166.055126 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -576.844240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089653 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -162.096446 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -564.569903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.922833 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.250 local terms energy: -155.745772 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.104 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -526.714824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.714824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638088 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.115 local terms energy: -153.097249 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.613 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -515.491717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.491717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642139 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.199 local terms energy: -142.123158 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -509.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.371998 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.167 local terms energy: -131.471936 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -483.804838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.804838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.625783 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.429 local terms energy: -116.975126 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -474.122221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576875 (E_RNA) where: Base-Base interactions energy: -345.457 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.065 local terms energy: -131.055121 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -399.650042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.650042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.618523 (E_RNA) where: Base-Base interactions energy: -287.872 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.668 local terms energy: -124.078957 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -363.063164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.063164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.842422 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -104.737 Base-Backbone interact. energy: 1.068 local terms energy: -115.681366 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -581.508652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689953 (E_RNA) where: Base-Base interactions energy: -408.417 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.000 local terms energy: -173.272648 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -580.361414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817377 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.000 local terms energy: -161.444454 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.690 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -564.260641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598152 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.009 local terms energy: -160.182211 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -50.551 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: 64 Temperature: 1.050000 Total energy: -527.228076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240093 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -142.212 Base-Backbone interact. energy: 1.532 local terms energy: -146.841116 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -41.194 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -525.213232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364926 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.296 local terms energy: -135.132625 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -494.312818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.312818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.712027 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.005 local terms energy: -136.254548 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.743 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -493.545522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.513240 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -128.144 Base-Backbone interact. energy: -1.374 local terms energy: -138.727555 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.968 (S_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: 64 Temperature: 1.250000 Total energy: -468.063115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.063115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.745628 (E_RNA) where: Base-Base interactions energy: -346.483 where: short stacking energy: -135.338 Base-Backbone interact. energy: 1.482 local terms energy: -124.743841 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -427.423026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.519151 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -116.372 Base-Backbone interact. energy: 0.266 local terms energy: -120.508850 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -339.535144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.535144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422048 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -86.883 Base-Backbone interact. energy: -1.132 local terms energy: -98.935667 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 12.887 (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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -587.886909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000645 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.001 local terms energy: -165.915862 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -52.921 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: 65 Temperature: 0.950000 Total energy: -583.361760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.361760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548343 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.000 local terms energy: -161.485982 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -565.546904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.546904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924943 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.002 local terms energy: -150.107603 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.093 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -543.451398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692343 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.283 local terms energy: -151.195269 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -521.674321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.061213 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.296 local terms energy: -137.994395 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -40.093 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -478.126198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.126198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674499 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -121.810 Base-Backbone interact. energy: -1.073 local terms energy: -137.366005 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -481.316007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826328 (E_RNA) where: Base-Base interactions energy: -357.293 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.758 local terms energy: -124.774947 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -471.591093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.591093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938041 (E_RNA) where: Base-Base interactions energy: -344.936 where: short stacking energy: -129.309 Base-Backbone interact. energy: -0.298 local terms energy: -133.295973 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -428.902593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.902593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.789382 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -112.224 Base-Backbone interact. energy: 1.652 local terms energy: -126.989673 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -343.452855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.452855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.635300 (E_RNA) where: Base-Base interactions energy: -251.657 where: short stacking energy: -90.029 Base-Backbone interact. energy: 1.641 local terms energy: -104.619863 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 11.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -589.189282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376873 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.001 local terms energy: -172.835798 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -575.222939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962287 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.763725 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.731 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -541.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491188 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.008 local terms energy: -140.252841 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -554.977084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378383 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.280 local terms energy: -147.894112 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -515.293763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.782115 (E_RNA) where: Base-Base interactions energy: -374.920 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.065 local terms energy: -140.927649 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -480.629077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.362645 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -122.810 Base-Backbone interact. energy: 0.451 local terms energy: -130.713602 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -33.691 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: 66 Temperature: 1.200000 Total energy: -479.519027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.569544 (E_RNA) where: Base-Base interactions energy: -360.173 where: short stacking energy: -129.806 Base-Backbone interact. energy: 2.963 local terms energy: -125.509990 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -470.676285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.676285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585639 (E_RNA) where: Base-Base interactions energy: -334.298 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.654 local terms energy: -136.633411 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -421.761104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.761104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.645506 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.035 local terms energy: -117.713564 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -342.328045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.328045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908246 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -101.964 Base-Backbone interact. energy: -1.045 local terms energy: -115.385882 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -582.976615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177362 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.001 local terms energy: -165.799063 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -576.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689045 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.001 local terms energy: -167.541443 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -49.505 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -546.180143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439610 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.005 local terms energy: -157.205310 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -543.818281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.818281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.144672 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.001 local terms energy: -142.833086 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -500.870822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513554 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.355 local terms energy: -128.050707 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.643 (S_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: 67 Temperature: 1.150000 Total energy: -492.286495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.286495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804377 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -131.432 Base-Backbone interact. energy: 0.717 local terms energy: -138.321743 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -486.930312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.930312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896486 (E_RNA) where: Base-Base interactions energy: -361.347 where: short stacking energy: -129.101 Base-Backbone interact. energy: 1.993 local terms energy: -130.542124 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -478.613792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.863455 (E_RNA) where: Base-Base interactions energy: -352.857 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.442 local terms energy: -126.564850 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -434.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.039037 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -106.930 Base-Backbone interact. energy: -0.161 local terms energy: -132.596657 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 3.159 (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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -340.597166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.597166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.496723 (E_RNA) where: Base-Base interactions energy: -247.317 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.374 local terms energy: -103.806124 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -587.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604372 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.000 local terms energy: -168.675403 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -577.033784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539160 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.008 local terms energy: -165.668873 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.847 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -556.063417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.144712 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.006 local terms energy: -148.896735 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -538.852791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137637 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.006 local terms energy: -138.688720 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -45.055 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -508.025447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.671473 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -136.007 Base-Backbone interact. energy: 1.137 local terms energy: -140.514967 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -491.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.371188 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.821 local terms energy: -141.732064 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -498.690354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193600 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -143.851 Base-Backbone interact. energy: 2.616 local terms energy: -121.233129 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -36.131 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -492.970694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.970694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930554 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -124.363 Base-Backbone interact. energy: 1.069 local terms energy: -146.302937 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -438.986665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.986665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.391149 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.597 local terms energy: -126.868455 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -347.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.148358 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -97.303 Base-Backbone interact. energy: -1.648 local terms energy: -93.617818 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 11.980 (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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -585.895501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082176 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.006 local terms energy: -168.641559 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.497 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -577.588466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729954 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.869082 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -572.611529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310514 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.010 local terms energy: -164.502797 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.730 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -544.320032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708304 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.036 local terms energy: -150.204923 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.914 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -504.593479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931879 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.390 local terms energy: -133.047777 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -501.434233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.680694 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -137.885 Base-Backbone interact. energy: 1.187 local terms energy: -135.408648 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -461.942656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.942656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.799077 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.360 local terms energy: -122.011393 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -475.907240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.907240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772829 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -125.096 Base-Backbone interact. energy: 2.343 local terms energy: -124.977830 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.866 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -425.627185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.627185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.272367 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.155 local terms energy: -111.336349 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -311.498026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.498026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.376219 (E_RNA) where: Base-Base interactions energy: -225.455 where: short stacking energy: -78.420 Base-Backbone interact. energy: 1.326 local terms energy: -104.246504 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 16.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -583.903506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048014 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -170.574665 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -576.071377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153916 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.345334 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -556.644767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463274 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.038 local terms energy: -144.885134 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -50.869 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -564.451019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792845 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.631 local terms energy: -161.577456 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.547 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -497.917774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.917774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.424080 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -133.966 Base-Backbone interact. energy: 2.829 local terms energy: -130.719194 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -500.514140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.514140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721195 (E_RNA) where: Base-Base interactions energy: -365.021 where: short stacking energy: -132.528 Base-Backbone interact. energy: 1.462 local terms energy: -138.161973 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -40.029 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -481.825035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.825035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189983 (E_RNA) where: Base-Base interactions energy: -360.038 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.425 local terms energy: -121.726854 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.524 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -469.100285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.100285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.060002 (E_RNA) where: Base-Base interactions energy: -348.164 where: short stacking energy: -119.449 Base-Backbone interact. energy: -1.232 local terms energy: -122.664078 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -411.876717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.876717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867327 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -112.706 Base-Backbone interact. energy: 4.696 local terms energy: -124.678078 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -314.276552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.276552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021833 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -75.254 Base-Backbone interact. energy: -0.945 local terms energy: -118.230010 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 15.745 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -581.379377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577118 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.001 local terms energy: -165.340769 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -574.566854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718935 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.162 local terms energy: -153.796298 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.467 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -565.765378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843415 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.003 local terms energy: -162.718149 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -563.695109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097435 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.282210 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -502.890392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547229 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -128.834 Base-Backbone interact. energy: 1.521 local terms energy: -135.961174 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -36.366 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -503.294463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.868457 (E_RNA) where: Base-Base interactions energy: -372.738 where: short stacking energy: -134.175 Base-Backbone interact. energy: 0.599 local terms energy: -131.729290 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -489.917370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.463659 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.017 local terms energy: -129.193710 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -467.302827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.302827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.452882 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.568 local terms energy: -124.168395 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -410.450220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.450220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.144090 (E_RNA) where: Base-Base interactions energy: -307.910 where: short stacking energy: -109.056 Base-Backbone interact. energy: 0.488 local terms energy: -109.722876 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -309.840339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440073 (E_RNA) where: Base-Base interactions energy: -227.787 where: short stacking energy: -74.214 Base-Backbone interact. energy: -1.801 local terms energy: -96.852185 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -578.338148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843704 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.007 local terms energy: -168.908997 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.348 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -576.801396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090335 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.002 local terms energy: -170.213908 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -579.902761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.902761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277512 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.003 local terms energy: -163.859087 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.438 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -554.846278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068448 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.127 local terms energy: -158.717686 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -493.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188026 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -125.643 Base-Backbone interact. energy: 0.534 local terms energy: -133.494497 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 2.180 (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: 72 Temperature: 1.150000 Total energy: -497.632431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181812 (E_RNA) where: Base-Base interactions energy: -356.803 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.446 local terms energy: -140.931990 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -479.129528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.154744 (E_RNA) where: Base-Base interactions energy: -347.379 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.751 local terms energy: -135.025166 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.455 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -464.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.865690 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -112.294 Base-Backbone interact. energy: 5.321 local terms energy: -128.578233 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -34.891 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -398.406276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.406276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.324157 (E_RNA) where: Base-Base interactions energy: -290.959 where: short stacking energy: -106.947 Base-Backbone interact. energy: 2.191 local terms energy: -114.556109 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -35.377 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -309.113088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.113088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.792729 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.658 local terms energy: -116.792577 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 17.680 (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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -580.881749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.297673 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -163.556905 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -52.280 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -573.539890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640208 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.003 local terms energy: -162.537740 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.563188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820699 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.000 local terms energy: -161.856655 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -553.232954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614394 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.016 local terms energy: -151.401203 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.907 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -488.799752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.799752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428764 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -130.151 Base-Backbone interact. energy: 1.302 local terms energy: -128.735172 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 3.629 (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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -494.210204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.736096 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -123.560 Base-Backbone interact. energy: 6.385 local terms energy: -141.367270 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.958 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -492.504495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.504495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.023178 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -141.250 Base-Backbone interact. energy: 3.124 local terms energy: -124.558929 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -473.866172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.842225 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -128.524 Base-Backbone interact. energy: 0.454 local terms energy: -120.519033 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -382.763822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.763822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.804562 (E_RNA) where: Base-Base interactions energy: -292.476 where: short stacking energy: -104.136 Base-Backbone interact. energy: -0.339 local terms energy: -99.989340 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -311.818969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.818969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339458 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -72.512 Base-Backbone interact. energy: 1.244 local terms energy: -98.510898 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 17.520 (S_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: -586.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378472 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.003 local terms energy: -170.344739 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -572.645914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809353 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.004 local terms energy: -168.664058 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.268 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -559.076906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.076906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523668 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.412 local terms energy: -151.063181 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -555.598097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.598097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054252 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.000 local terms energy: -146.160840 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -509.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811306 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -132.300 Base-Backbone interact. energy: 2.982 local terms energy: -136.835823 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -487.102887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.102887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.502946 (E_RNA) where: Base-Base interactions energy: -354.780 where: short stacking energy: -128.238 Base-Backbone interact. energy: 1.101 local terms energy: -137.250055 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -488.567842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.567842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246458 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -120.716 Base-Backbone interact. energy: -0.402 local terms energy: -127.918066 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -488.690754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161137 (E_RNA) where: Base-Base interactions energy: -358.257 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.414 local terms energy: -131.489294 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -392.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.683440 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -99.925 Base-Backbone interact. energy: 0.950 local terms energy: -102.265294 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -323.190215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.190215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.043880 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -92.958 Base-Backbone interact. energy: 0.081 local terms energy: -114.011546 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 21.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -585.370183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501269 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.001 local terms energy: -166.563797 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.963 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: 75 Temperature: 0.950000 Total energy: -571.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642547 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.158 local terms energy: -157.026823 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.096 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -569.965954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513155 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.212 local terms energy: -163.624514 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -551.704721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.704721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988528 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.576 local terms energy: -152.986180 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.536 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -497.866816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.534397 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.474 local terms energy: -144.430278 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -497.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096470 (E_RNA) where: Base-Base interactions energy: -363.106 where: short stacking energy: -132.346 Base-Backbone interact. energy: 1.540 local terms energy: -139.529920 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -473.575266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.575266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.760542 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.312 local terms energy: -141.835556 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -476.880338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.880338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727817 (E_RNA) where: Base-Base interactions energy: -340.772 where: short stacking energy: -126.638 Base-Backbone interact. energy: -1.325 local terms energy: -137.630681 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -388.122202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.122202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612206 (E_RNA) where: Base-Base interactions energy: -287.967 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.412 local terms energy: -103.232525 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -312.649619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.392320 (E_RNA) where: Base-Base interactions energy: -226.038 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.892 local terms energy: -99.462584 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 13.743 (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: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -583.300391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484900 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.005 local terms energy: -168.638297 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.106 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: 76 Temperature: 0.950000 Total energy: -577.278205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475264 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.004 local terms energy: -163.601731 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.181879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828983 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.003 local terms energy: -160.408024 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.167 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -558.754775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038017 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.216 local terms energy: -152.292723 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -49.040 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: 76 Temperature: 1.100000 Total energy: -516.987271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669118 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -143.798 Base-Backbone interact. energy: 0.995 local terms energy: -138.324910 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -493.024289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428994 (E_RNA) where: Base-Base interactions energy: -362.555 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.378 local terms energy: -130.495948 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -34.530 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -479.440486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147170 (E_RNA) where: Base-Base interactions energy: -349.201 where: short stacking energy: -130.442 Base-Backbone interact. energy: 0.763 local terms energy: -132.709223 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -470.468855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.468855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.758534 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -123.016 Base-Backbone interact. energy: 0.953 local terms energy: -132.173663 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -395.030178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.713957 (E_RNA) where: Base-Base interactions energy: -284.775 where: short stacking energy: -100.945 Base-Backbone interact. energy: 0.734 local terms energy: -116.672989 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -301.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.757812 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -90.126 Base-Backbone interact. energy: -2.194 local terms energy: -97.672088 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 12.236 (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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -581.694125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054141 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.000 local terms energy: -170.419171 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.909 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -580.064898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288045 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.000 local terms energy: -160.821926 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -565.181379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466311 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.006 local terms energy: -160.699425 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -557.079090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197210 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.001 local terms energy: -155.790307 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.698 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: 77 Temperature: 1.100000 Total energy: -500.103843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.622089 (E_RNA) where: Base-Base interactions energy: -354.246 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.995 local terms energy: -146.381125 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -39.562 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -489.079810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.079810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.883209 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -127.452 Base-Backbone interact. energy: -0.092 local terms energy: -133.034331 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -39.186 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -482.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.882319 (E_RNA) where: Base-Base interactions energy: -362.929 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.604 local terms energy: -119.349257 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -469.942458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.942458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019778 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -121.109 Base-Backbone interact. energy: 0.192 local terms energy: -125.295341 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -379.822453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.822453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.310066 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -100.256 Base-Backbone interact. energy: 0.918 local terms energy: -112.321395 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 11.488 (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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -351.860680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.860680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491407 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.787 local terms energy: -107.440077 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 10.631 (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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -581.707391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957685 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.001 local terms energy: -165.307222 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -579.480202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748303 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.002 local terms energy: -171.828795 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.496789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819484 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.001 local terms energy: -161.253103 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.554 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048931 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -148.441778 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -510.825419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.424616 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -138.466 Base-Backbone interact. energy: 2.473 local terms energy: -135.478185 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -509.589484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.863300 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.291 local terms energy: -145.698626 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -471.349897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866151 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.459 local terms energy: -128.803624 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -483.094669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.094669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.071559 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -130.145 Base-Backbone interact. energy: 1.228 local terms energy: -126.412171 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 2.977 (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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -362.440459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.440459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.355945 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -87.498 Base-Backbone interact. energy: 1.760 local terms energy: -106.733868 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 10.915 (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: 78 Temperature: 1.350000 Total energy: -380.371660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.371660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721617 (E_RNA) where: Base-Base interactions energy: -278.881 where: short stacking energy: -101.483 Base-Backbone interact. energy: 5.960 local terms energy: -117.800210 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -582.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863232 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.011 local terms energy: -169.023928 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.301 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -577.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232056 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.001 local terms energy: -160.500282 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -574.861774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454717 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.004 local terms energy: -162.443666 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -565.631883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.829518 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.002 local terms energy: -152.779828 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -491.164891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927071 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.313 local terms energy: -143.598568 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 1.762 (S_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: 79 Temperature: 1.150000 Total energy: -479.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328615 (E_RNA) where: Base-Base interactions energy: -353.986 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.543 local terms energy: -126.077502 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.839 (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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -490.894604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.894604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.331120 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -126.536 Base-Backbone interact. energy: 1.126 local terms energy: -145.263427 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -480.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379056 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.239 local terms energy: -126.915304 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 5.648 (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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -355.728974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.728974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705608 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -90.983 Base-Backbone interact. energy: 1.482 local terms energy: -105.037937 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 13.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -393.345664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.345664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.824914 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.100 local terms energy: -109.156270 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 6.479 (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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -581.325623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747155 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.001 local terms energy: -165.438457 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.073 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -575.597044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974680 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.001 local terms energy: -163.103461 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -568.734293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094296 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.001 local terms energy: -165.135959 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -576.225725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.857059 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.005 local terms energy: -163.332094 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -506.901487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.901487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.487402 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.541 local terms energy: -135.296566 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -485.908303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.203420 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -130.060 Base-Backbone interact. energy: 0.115 local terms energy: -142.799268 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -491.412896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.412896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.778745 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -125.883 Base-Backbone interact. energy: -0.728 local terms energy: -127.377299 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -489.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731094 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.486 local terms energy: -125.406323 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -391.477474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.546782 (E_RNA) where: Base-Base interactions energy: -287.268 where: short stacking energy: -111.864 Base-Backbone interact. energy: -1.076 local terms energy: -112.202666 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -351.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088933 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -80.003 Base-Backbone interact. energy: 2.800 local terms energy: -120.408565 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -585.089890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285128 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.632 local terms energy: -167.282603 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.974 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -576.200756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468472 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.025 local terms energy: -167.852737 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -570.630448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972988 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.001 local terms energy: -162.055298 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -562.159224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544046 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.001 local terms energy: -152.518734 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -512.366845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.378251 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -132.513 Base-Backbone interact. energy: 0.830 local terms energy: -143.369471 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -495.412851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.412851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216677 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.284 local terms energy: -145.855802 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -499.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.354585 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.477 local terms energy: -140.843111 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -40.845 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -482.703616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710910 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.255 local terms energy: -131.672906 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.994 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -395.923870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.923870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.938783 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.047 local terms energy: -133.274463 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 8.015 (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: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -338.422650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.422650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.689746 (E_RNA) where: Base-Base interactions energy: -269.756 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.336 local terms energy: -83.597658 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -7.758 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 15.267 (S_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: 82 Temperature: 0.900000 Total energy: -584.326988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416326 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.001 local terms energy: -159.939733 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.813 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -574.461606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584665 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.041 local terms energy: -166.676929 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -567.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711218 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.776986 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -562.396010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.396010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770419 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.044 local terms energy: -154.393010 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -498.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435078 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.482 local terms energy: -126.447294 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -495.756649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063802 (E_RNA) where: Base-Base interactions energy: -344.225 where: short stacking energy: -125.494 Base-Backbone interact. energy: -1.307 local terms energy: -151.532280 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -485.790566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.790566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244905 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -134.538 Base-Backbone interact. energy: 1.117 local terms energy: -133.888600 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -475.975433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.975433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.446499 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.673 local terms energy: -143.922067 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -371.030565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.408959 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.176 local terms energy: -96.956620 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -347.542769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.542769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.138991 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -96.641 Base-Backbone interact. energy: -0.672 local terms energy: -99.495008 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -580.991798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359364 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.750531 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -578.143188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.143188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482178 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.001 local terms energy: -161.311111 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -569.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871446 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.000 local terms energy: -152.418890 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -561.820312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.820312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881829 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.033 local terms energy: -155.226508 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -512.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131005 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -128.582 Base-Backbone interact. energy: 1.635 local terms energy: -148.594503 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -496.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.386874 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.226 local terms energy: -138.635329 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -496.952958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.952958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425746 (E_RNA) where: Base-Base interactions energy: -367.181 where: short stacking energy: -131.169 Base-Backbone interact. energy: 1.244 local terms energy: -131.488223 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -41.134 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -497.768328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.768328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560340 (E_RNA) where: Base-Base interactions energy: -360.303 where: short stacking energy: -128.500 Base-Backbone interact. energy: 0.796 local terms energy: -139.052649 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -357.587794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.587794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.844196 (E_RNA) where: Base-Base interactions energy: -260.793 where: short stacking energy: -84.148 Base-Backbone interact. energy: 1.042 local terms energy: -104.092705 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -347.289632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.289632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.626251 (E_RNA) where: Base-Base interactions energy: -261.507 where: short stacking energy: -88.660 Base-Backbone interact. energy: 1.808 local terms energy: -95.927318 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -577.391123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713960 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.002 local terms energy: -160.284716 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -571.894270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055531 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.239 local terms energy: -164.173465 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -567.339174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607817 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.004 local terms energy: -156.811241 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.885 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: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -556.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913054 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.262 local terms energy: -142.374450 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.237 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -507.769977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.769977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569130 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -134.784 Base-Backbone interact. energy: 1.498 local terms energy: -145.260404 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.689 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -510.817573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.817573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443812 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -138.117 Base-Backbone interact. energy: 4.032 local terms energy: -137.040380 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -490.347850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.347850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475298 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.689 local terms energy: -127.426601 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -490.708041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.239439 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -121.610 Base-Backbone interact. energy: -1.549 local terms energy: -143.158410 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -371.442994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.442994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.794142 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.039 local terms energy: -104.558127 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 13.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -345.030600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.030600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.798670 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.502 local terms energy: -85.467435 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 3.768 (S_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: 85 Temperature: 0.900000 Total energy: -584.295526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.574666 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.002 local terms energy: -164.582160 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -569.811672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968948 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.040 local terms energy: -157.231422 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -52.052 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -573.897238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026780 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.000 local terms energy: -159.497835 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.975093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096269 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.002 local terms energy: -145.118147 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -504.929036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874689 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -135.600 Base-Backbone interact. energy: 0.843 local terms energy: -141.000488 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 2.946 (S_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: 85 Temperature: 1.150000 Total energy: -516.778038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.778038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.171661 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -135.862 Base-Backbone interact. energy: 0.016 local terms energy: -136.010821 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -506.005618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.822501 (E_RNA) where: Base-Base interactions energy: -361.542 where: short stacking energy: -132.666 Base-Backbone interact. energy: -0.632 local terms energy: -144.649160 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.848 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -480.656590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761652 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.889 local terms energy: -131.072733 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -383.016953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.016953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586748 (E_RNA) where: Base-Base interactions energy: -280.814 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.929 local terms energy: -105.843057 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -338.466239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.466239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.963430 (E_RNA) where: Base-Base interactions energy: -239.556 where: short stacking energy: -87.496 Base-Backbone interact. energy: 0.465 local terms energy: -107.873063 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -576.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175182 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.003 local terms energy: -165.416752 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.234 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -571.228032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385880 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.682015 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -567.333386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638697 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.216 local terms energy: -165.133284 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.447048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.447048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483963 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.003 local terms energy: -151.271020 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -514.289640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895446 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -134.877 Base-Backbone interact. energy: 1.238 local terms energy: -138.648455 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.396 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -494.464235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.464235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511207 (E_RNA) where: Base-Base interactions energy: -367.961 where: short stacking energy: -135.923 Base-Backbone interact. energy: 0.732 local terms energy: -129.282812 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -488.321858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.133686 (E_RNA) where: Base-Base interactions energy: -355.264 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.368 local terms energy: -135.501326 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -471.547585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590510 (E_RNA) where: Base-Base interactions energy: -341.053 where: short stacking energy: -120.686 Base-Backbone interact. energy: 1.180 local terms energy: -133.717479 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -364.505627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.505627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.322840 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -97.142 Base-Backbone interact. energy: 0.957 local terms energy: -107.213847 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 10.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -330.662355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.662355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.595563 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -83.674 Base-Backbone interact. energy: 2.934 local terms energy: -107.821123 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 8.933 (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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -573.162155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370578 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.003 local terms energy: -158.124238 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -578.224660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680650 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.002 local terms energy: -156.462608 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.793 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -563.553308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.905994 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.577 local terms energy: -155.350843 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.370 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -561.822104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236660 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.013 local terms energy: -148.929256 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -508.654774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.654774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328850 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.450 local terms energy: -138.862550 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -38.773 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: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -494.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783739 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -130.026 Base-Backbone interact. energy: 0.346 local terms energy: -136.831968 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.803 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -484.357065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.949480 (E_RNA) where: Base-Base interactions energy: -348.775 where: short stacking energy: -127.989 Base-Backbone interact. energy: 0.194 local terms energy: -137.368762 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -475.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.672081 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -128.951 Base-Backbone interact. energy: -1.033 local terms energy: -128.270081 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -347.370379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.750219 (E_RNA) where: Base-Base interactions energy: -254.833 where: short stacking energy: -100.672 Base-Backbone interact. energy: 0.748 local terms energy: -105.664709 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -343.618106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.618106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.006486 (E_RNA) where: Base-Base interactions energy: -262.468 where: short stacking energy: -90.449 Base-Backbone interact. energy: 0.754 local terms energy: -95.292530 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 13.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -576.191896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666428 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.156 local terms energy: -168.198474 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.861 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -569.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425417 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.181 local terms energy: -164.689359 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.876 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -563.071010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340898 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.242 local terms energy: -152.506961 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.241 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: 88 Temperature: 1.050000 Total energy: -562.529302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950972 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.044 local terms energy: -159.739141 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -508.928551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.928551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.904687 (E_RNA) where: Base-Base interactions energy: -375.436 where: short stacking energy: -135.243 Base-Backbone interact. energy: 4.081 local terms energy: -138.549949 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.895 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -497.349140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.146326 (E_RNA) where: Base-Base interactions energy: -367.132 where: short stacking energy: -130.145 Base-Backbone interact. energy: 0.109 local terms energy: -131.123325 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -487.199180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.199180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.737558 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -124.995 Base-Backbone interact. energy: 2.274 local terms energy: -136.238753 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 1.538 (S_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: 88 Temperature: 1.250000 Total energy: -479.817075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.410899 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -124.664 Base-Backbone interact. energy: 0.472 local terms energy: -134.023255 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.709 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -340.748806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.506172 (E_RNA) where: Base-Base interactions energy: -254.156 where: short stacking energy: -98.425 Base-Backbone interact. energy: 3.455 local terms energy: -100.804884 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -367.933598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.933598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.729973 (E_RNA) where: Base-Base interactions energy: -265.762 where: short stacking energy: -95.959 Base-Backbone interact. energy: 0.978 local terms energy: -113.945725 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -577.680365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.680365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230375 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.006 local terms energy: -168.663889 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.264 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -582.039405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177989 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.013 local terms energy: -164.073422 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -557.785834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712436 (E_RNA) where: Base-Base interactions energy: -400.643 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.241 local terms energy: -157.828396 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -47.088 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -516.653180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.653180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451266 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -132.685 Base-Backbone interact. energy: 2.464 local terms energy: -151.610131 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -549.326336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.908681 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.001 local terms energy: -153.778458 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -500.001932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.001932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583415 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.438 local terms energy: -138.761628 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -508.013040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.301429 (E_RNA) where: Base-Base interactions energy: -369.897 where: short stacking energy: -133.488 Base-Backbone interact. energy: -0.273 local terms energy: -139.131744 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -473.946029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.946029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044342 (E_RNA) where: Base-Base interactions energy: -340.803 where: short stacking energy: -125.152 Base-Backbone interact. energy: 0.059 local terms energy: -137.299882 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -40.584 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -333.191466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.242970 (E_RNA) where: Base-Base interactions energy: -241.042 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.617 local terms energy: -106.584689 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 15.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -366.619007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.619007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.512151 (E_RNA) where: Base-Base interactions energy: -274.457 where: short stacking energy: -102.446 Base-Backbone interact. energy: 4.647 local terms energy: -103.701281 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -575.639720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273734 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.003 local terms energy: -160.874704 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -570.698481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338179 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.003 local terms energy: -161.190170 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -560.151519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530199 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.008 local terms energy: -151.037852 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.836 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -502.542558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.542558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833077 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.011 local terms energy: -144.091917 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -548.508601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.999643 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.041 local terms energy: -142.930000 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -493.228207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.228207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.725825 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.908 local terms energy: -143.043108 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -461.593153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.593153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.611330 (E_RNA) where: Base-Base interactions energy: -321.110 where: short stacking energy: -111.904 Base-Backbone interact. energy: 0.058 local terms energy: -143.559539 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 3.018 (S_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: 90 Temperature: 1.250000 Total energy: -491.940988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.877577 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -126.212 Base-Backbone interact. energy: 4.030 local terms energy: -135.901092 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -371.379312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.379312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.534690 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.228 local terms energy: -112.814025 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -322.795825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.506838 (E_RNA) where: Base-Base interactions energy: -235.666 where: short stacking energy: -90.090 Base-Backbone interact. energy: -1.343 local terms energy: -101.497699 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 15.711 (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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -587.207595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799668 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.240 local terms energy: -162.755835 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.863 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -569.729128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321161 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.018 local terms energy: -154.509785 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -47.819 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -576.272183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462059 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -157.846 Base-Backbone interact. energy: 0.016 local terms energy: -170.616932 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -555.126513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598150 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.688692 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -497.794453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.794453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686485 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -129.113 Base-Backbone interact. energy: 0.770 local terms energy: -135.946161 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -509.948897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.948897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.297276 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -133.727 Base-Backbone interact. energy: -1.188 local terms energy: -137.317744 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -468.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.078017 (E_RNA) where: Base-Base interactions energy: -339.018 where: short stacking energy: -122.472 Base-Backbone interact. energy: -1.058 local terms energy: -131.002154 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -471.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.348238 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.980 local terms energy: -113.941954 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -397.669777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.570306 (E_RNA) where: Base-Base interactions energy: -305.012 where: short stacking energy: -106.529 Base-Backbone interact. energy: -1.567 local terms energy: -102.991263 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -307.121420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.121420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.656469 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -73.486 Base-Backbone interact. energy: -1.594 local terms energy: -85.361370 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -576.768401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111061 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.013 local terms energy: -152.511354 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -575.074722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.882779 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.005 local terms energy: -164.667279 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.744 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -571.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227809 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.002 local terms energy: -160.492573 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -563.200104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483798 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.004 local terms energy: -159.488755 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -502.841437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.841437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577010 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -130.515 Base-Backbone interact. energy: 0.608 local terms energy: -138.203970 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -497.875401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.855025 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -140.579 Base-Backbone interact. energy: 0.987 local terms energy: -135.710235 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -496.303750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.303750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.644397 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -132.578 Base-Backbone interact. energy: 3.222 local terms energy: -130.582502 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -469.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467858 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -130.478 Base-Backbone interact. energy: -0.449 local terms energy: -129.585805 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 3.409 (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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -357.067656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.994319 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -93.680 Base-Backbone interact. energy: -1.548 local terms energy: -110.889442 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 10.927 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -316.491217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.491217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.882654 (E_RNA) where: Base-Base interactions energy: -224.654 where: short stacking energy: -93.306 Base-Backbone interact. energy: 2.491 local terms energy: -112.719785 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 18.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -579.294942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569681 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -165.335405 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -573.238601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416517 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.281 local terms energy: -163.585966 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -569.648130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707782 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -153.724403 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -547.058144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.058144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323371 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.022 local terms energy: -154.242306 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -509.962942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.723276 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -133.596 Base-Backbone interact. energy: 0.244 local terms energy: -147.748461 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -516.359918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.079559 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.333 local terms energy: -144.188987 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -37.576 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -491.418519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128092 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -134.709 Base-Backbone interact. energy: -2.102 local terms energy: -125.608662 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -476.567404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.147391 (E_RNA) where: Base-Base interactions energy: -344.980 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.773 local terms energy: -132.724020 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -374.316317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.488521 (E_RNA) where: Base-Base interactions energy: -261.489 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.209 local terms energy: -120.790340 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -314.370043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.370043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893405 (E_RNA) where: Base-Base interactions energy: -219.331 where: short stacking energy: -74.378 Base-Backbone interact. energy: 0.195 local terms energy: -104.757188 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 9.523 (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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -571.660829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790429 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.002 local terms energy: -165.936260 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -576.189050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358178 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.002 local terms energy: -155.671397 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.961 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -557.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780530 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.314 local terms energy: -141.444076 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -556.717925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772092 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.866465 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.555 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: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -502.855218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.855218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578189 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.083 local terms energy: -148.011685 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -502.790240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918254 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -130.145 Base-Backbone interact. energy: 0.428 local terms energy: -128.198838 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -495.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049806 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.800 local terms energy: -136.419106 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -470.533039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.533039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.040066 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -128.330 Base-Backbone interact. energy: -1.033 local terms energy: -138.843072 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -354.246704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.246704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985066 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -82.046 Base-Backbone interact. energy: 0.505 local terms energy: -109.579630 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -348.068954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.068954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.629375 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -91.564 Base-Backbone interact. energy: -1.285 local terms energy: -107.970645 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 14.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -580.292409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623607 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.631 local terms energy: -167.019132 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -574.365138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430016 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.001 local terms energy: -167.616983 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -563.238006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656521 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.033 local terms energy: -160.614925 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -566.902902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.036675 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.172313 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -511.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148008 (E_RNA) where: Base-Base interactions energy: -380.638 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.295 local terms energy: -132.611783 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -501.372541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.372541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879043 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -124.705 Base-Backbone interact. energy: -1.054 local terms energy: -147.752838 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -478.161249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.161249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.725841 (E_RNA) where: Base-Base interactions energy: -362.761 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.225 local terms energy: -116.740243 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -463.474989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.474989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744177 (E_RNA) where: Base-Base interactions energy: -332.897 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.537 local terms energy: -137.342048 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -363.283720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.283720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222184 (E_RNA) where: Base-Base interactions energy: -259.468 where: short stacking energy: -98.725 Base-Backbone interact. energy: -0.430 local terms energy: -115.323849 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 11.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -360.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.177790 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -103.428 Base-Backbone interact. energy: -1.642 local terms energy: -102.607839 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -577.202306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.202306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325420 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.018 local terms energy: -165.213683 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -579.219883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552205 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.000 local terms energy: -169.768502 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -51.412 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -565.222310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403774 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.013 local terms energy: -158.470547 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -561.026991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.026991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433248 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.631 local terms energy: -155.576863 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.919 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -508.969591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.969591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.839377 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -130.299 Base-Backbone interact. energy: -1.854 local terms energy: -133.774331 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -500.592199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307572 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.757 local terms energy: -139.219839 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -462.357792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.357792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.518990 (E_RNA) where: Base-Base interactions energy: -331.589 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.936 local terms energy: -135.993699 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -476.299932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.299932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.765635 (E_RNA) where: Base-Base interactions energy: -332.853 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.951 local terms energy: -143.961417 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -368.779108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.779108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.892857 (E_RNA) where: Base-Base interactions energy: -277.391 where: short stacking energy: -97.085 Base-Backbone interact. energy: 2.206 local terms energy: -97.707882 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 4.114 (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: 96 Temperature: 1.350000 Total energy: -357.180929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.180929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943682 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -93.462 Base-Backbone interact. energy: 2.019 local terms energy: -109.766496 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -574.553939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976396 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.041 local terms energy: -158.967470 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.316 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: 97 Temperature: 0.950000 Total energy: -591.215247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396346 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.002 local terms energy: -172.641377 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -566.013498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088379 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.001 local terms energy: -154.920708 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -516.380933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.380933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747674 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -137.801 Base-Backbone interact. energy: 0.315 local terms energy: -150.159313 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -549.509129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.509129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.985094 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.002 local terms energy: -145.547381 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.446 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -472.631073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.631073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.473732 (E_RNA) where: Base-Base interactions energy: -350.221 where: short stacking energy: -127.889 Base-Backbone interact. energy: -1.092 local terms energy: -124.160496 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -503.313747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.307992 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.114 local terms energy: -136.925727 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -474.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196696 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -122.863 Base-Backbone interact. energy: -1.377 local terms energy: -128.676528 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -394.480672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.480672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.281189 (E_RNA) where: Base-Base interactions energy: -298.682 where: short stacking energy: -96.914 Base-Backbone interact. energy: -0.389 local terms energy: -101.210354 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 5.801 (S_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: 97 Temperature: 1.350000 Total energy: -329.028528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.028528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.299926 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -84.475 Base-Backbone interact. energy: 1.173 local terms energy: -96.580749 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 6.271 (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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -587.051968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506979 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.001 local terms energy: -169.776619 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -52.400 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -572.084215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555984 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.110 local terms energy: -167.270240 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -569.003779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.003779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159223 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.003 local terms energy: -168.000473 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.179 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -504.542852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.542852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.293367 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.147 local terms energy: -151.107073 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -39.690 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: 98 Temperature: 1.100000 Total energy: -556.272829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572103 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.992126 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.735 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: 98 Temperature: 1.150000 Total energy: -490.507655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.507655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121308 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -131.851 Base-Backbone interact. energy: 0.127 local terms energy: -134.926385 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 3.614 (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: 98 Temperature: 1.200000 Total energy: -478.905002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.905002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.192416 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.428 local terms energy: -133.145898 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -470.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.212849 (E_RNA) where: Base-Base interactions energy: -337.033 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.352 local terms energy: -134.827685 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -393.444664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.444664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146980 (E_RNA) where: Base-Base interactions energy: -299.486 where: short stacking energy: -101.998 Base-Backbone interact. energy: 2.591 local terms energy: -100.252149 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -21.832 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -353.159609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.053601 (E_RNA) where: Base-Base interactions energy: -252.485 where: short stacking energy: -96.001 Base-Backbone interact. energy: -1.033 local terms energy: -106.535639 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -586.386073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624609 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.173 local terms energy: -168.569845 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -572.243288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472327 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.423 local terms energy: -154.722704 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.605 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -563.388502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760616 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.632 local terms energy: -160.524341 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -550.428677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109365 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.413 local terms energy: -144.685923 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.430 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -505.803670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.803670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399072 (E_RNA) where: Base-Base interactions energy: -353.462 where: short stacking energy: -131.148 Base-Backbone interact. energy: 0.255 local terms energy: -154.192639 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -502.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.822382 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -134.613 Base-Backbone interact. energy: 1.525 local terms energy: -127.069576 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -480.295341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436135 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.268 local terms energy: -121.212632 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -485.029543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.029543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.456515 (E_RNA) where: Base-Base interactions energy: -351.204 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.932 local terms energy: -135.320396 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.521 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -418.086926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.086926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.896257 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -105.345 Base-Backbone interact. energy: 1.989 local terms energy: -120.264031 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -356.307214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.307214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185228 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.314 local terms energy: -109.052057 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -586.184093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502928 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -168.858469 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -571.572315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668969 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.298 local terms energy: -157.181670 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -571.414318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.414318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590234 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.125 local terms energy: -151.616234 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.603 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -561.957729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299381 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.001 local terms energy: -163.109650 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -52.149 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: 100 Temperature: 1.100000 Total energy: -502.960464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.960464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779372 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.680 local terms energy: -133.270169 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -40.457 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.944437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.944437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069751 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.404 local terms energy: -138.718033 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -41.072 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -475.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025799 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.259 local terms energy: -135.861558 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -38.684 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -476.355430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253771 (E_RNA) where: Base-Base interactions energy: -336.743 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.472 local terms energy: -144.039226 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 4.898 (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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -387.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.802870 (E_RNA) where: Base-Base interactions energy: -283.310 where: short stacking energy: -102.346 Base-Backbone interact. energy: 4.545 local terms energy: -117.037175 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 8.636 (S_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: 100 Temperature: 1.350000 Total energy: -336.517734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.517734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425572 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -87.177 Base-Backbone interact. energy: 0.957 local terms energy: -98.597195 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 8.908 (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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -586.059621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147921 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.003 local terms energy: -169.476855 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -567.439050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633811 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.002 local terms energy: -157.500932 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -571.691221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.691221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034856 (E_RNA) where: Base-Base interactions energy: -411.890 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.415 local terms energy: -159.729972 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.719 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -570.399854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.548610 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.000 local terms energy: -162.306739 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -482.894234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.459307 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -123.047 Base-Backbone interact. energy: 1.442 local terms energy: -138.336163 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -498.182030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.182030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917445 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.225 local terms energy: -133.091983 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -477.030655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193671 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.597 local terms energy: -126.606816 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -35.454 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -486.356170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.356170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.099155 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -131.832 Base-Backbone interact. energy: 0.157 local terms energy: -129.876777 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -415.174088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.602726 (E_RNA) where: Base-Base interactions energy: -301.726 where: short stacking energy: -104.071 Base-Backbone interact. energy: 0.854 local terms energy: -121.730434 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -338.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.504643 (E_RNA) where: Base-Base interactions energy: -268.119 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.932 local terms energy: -81.453439 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 11.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -576.088414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300081 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.001 local terms energy: -164.882816 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -52.358 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -571.516351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733310 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -162.431551 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -564.090846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177023 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.159 local terms energy: -155.098788 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.040 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: 102 Temperature: 1.050000 Total energy: -563.128765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255050 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.024 local terms energy: -155.806385 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -516.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.656316 (E_RNA) where: Base-Base interactions energy: -368.218 where: short stacking energy: -136.501 Base-Backbone interact. energy: -1.327 local terms energy: -148.110753 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -41.596 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -466.747987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.747987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801269 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -122.830 Base-Backbone interact. energy: 3.029 local terms energy: -122.393449 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -32.185 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -487.620322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.620322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.394028 (E_RNA) where: Base-Base interactions energy: -344.766 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.004 local terms energy: -145.624766 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -479.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.320659 (E_RNA) where: Base-Base interactions energy: -347.215 where: short stacking energy: -122.587 Base-Backbone interact. energy: -1.592 local terms energy: -134.513870 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.800 (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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -410.792750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.792750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.245613 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -103.850 Base-Backbone interact. energy: 2.346 local terms energy: -111.600596 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -348.902660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.902660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.104046 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -94.093 Base-Backbone interact. energy: 0.591 local terms energy: -103.439705 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -577.152553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332624 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.284 local terms energy: -167.469190 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -52.064 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -575.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860377 (E_RNA) where: Base-Base interactions energy: -414.741 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.118084 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -565.081258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232255 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.010 local terms energy: -156.798402 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.036 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -515.557993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.395504 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -141.780 Base-Backbone interact. energy: 0.907 local terms energy: -142.032737 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.211 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -554.912840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279881 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.605 local terms energy: -151.552790 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -496.219918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.847533 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.041 local terms energy: -136.316365 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -468.560278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.560278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.726445 (E_RNA) where: Base-Base interactions energy: -340.819 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.691 local terms energy: -129.216386 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -475.016120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.016120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.257864 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -125.188 Base-Backbone interact. energy: 1.511 local terms energy: -136.451065 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -395.587094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.587094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377327 (E_RNA) where: Base-Base interactions energy: -293.773 where: short stacking energy: -105.452 Base-Backbone interact. energy: 4.421 local terms energy: -111.025134 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -323.884657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.884657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.260361 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -88.666 Base-Backbone interact. energy: -1.275 local terms energy: -89.976271 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 13.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -581.467460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790699 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.004 local terms energy: -166.437586 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -581.134711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568754 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.001 local terms energy: -162.932609 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.590 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -569.493799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710581 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.002 local terms energy: -165.513751 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.400 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -530.073671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514936 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.129 local terms energy: -136.844484 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -40.943 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: 104 Temperature: 1.100000 Total energy: -554.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718267 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.004 local terms energy: -148.693257 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.714 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -491.647545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720250 (E_RNA) where: Base-Base interactions energy: -352.441 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.054 local terms energy: -141.225098 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -498.337448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.337448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.548659 (E_RNA) where: Base-Base interactions energy: -363.748 where: short stacking energy: -132.492 Base-Backbone interact. energy: 1.420 local terms energy: -136.220084 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -35.441 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -472.527399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.861038 (E_RNA) where: Base-Base interactions energy: -341.169 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.332 local terms energy: -133.360250 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 3.334 (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: 104 Temperature: 1.300000 Total energy: -411.959931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887750 (E_RNA) where: Base-Base interactions energy: -300.365 where: short stacking energy: -115.493 Base-Backbone interact. energy: 1.630 local terms energy: -119.152874 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 5.928 (S_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: 104 Temperature: 1.350000 Total energy: -347.000808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886570 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -97.955 Base-Backbone interact. energy: 0.123 local terms energy: -110.043188 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -591.031054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383669 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.004 local terms energy: -170.662186 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -577.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369316 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.002 local terms energy: -160.546145 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.680 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -570.495413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029856 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.002 local terms energy: -159.061324 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.690 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -567.363745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725134 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.164 local terms energy: -157.214625 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -522.854380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.854380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573790 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -140.552 Base-Backbone interact. energy: 4.338 local terms energy: -141.511839 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -493.662600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.158992 (E_RNA) where: Base-Base interactions energy: -361.736 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.097 local terms energy: -132.326309 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -476.574198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516303 (E_RNA) where: Base-Base interactions energy: -348.050 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.514 local terms energy: -131.003892 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -399.833982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.833982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.764059 (E_RNA) where: Base-Base interactions energy: -291.107 where: short stacking energy: -105.623 Base-Backbone interact. energy: -1.385 local terms energy: -112.271833 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -453.827891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906777 (E_RNA) where: Base-Base interactions energy: -337.492 where: short stacking energy: -123.222 Base-Backbone interact. energy: -0.543 local terms energy: -126.871728 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 11.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -352.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371588 (E_RNA) where: Base-Base interactions energy: -254.287 where: short stacking energy: -85.713 Base-Backbone interact. energy: 0.010 local terms energy: -109.094461 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 11.116 (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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -588.093850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204146 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.169 local terms energy: -169.016715 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -569.367019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526027 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.008 local terms energy: -160.452836 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -565.807025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873935 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.001 local terms energy: -156.623015 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -546.932805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252263 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.052 local terms energy: -143.818329 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -506.696692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174806 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.024 local terms energy: -138.793848 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -37.871 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -491.594083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.594083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.162405 (E_RNA) where: Base-Base interactions energy: -350.126 where: short stacking energy: -131.606 Base-Backbone interact. energy: 0.014 local terms energy: -145.050633 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -473.345543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.603253 (E_RNA) where: Base-Base interactions energy: -340.897 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.019 local terms energy: -134.687431 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -383.636122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.636122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.319604 (E_RNA) where: Base-Base interactions energy: -276.534 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.704 local terms energy: -112.081904 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -452.537257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.537257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.252937 (E_RNA) where: Base-Base interactions energy: -347.314 where: short stacking energy: -124.347 Base-Backbone interact. energy: 0.132 local terms energy: -107.070146 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -345.199700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.199700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.457461 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -93.801 Base-Backbone interact. energy: 0.621 local terms energy: -102.704354 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.174811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.174811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295410 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.000 local terms energy: -172.165477 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -570.696880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111510 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.030 local terms energy: -158.586538 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.470 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -565.320010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.320010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698985 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -157.403246 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.724 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -560.292169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359044 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.001 local terms energy: -158.350027 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -502.061309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.061309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.877108 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.516 local terms energy: -148.019191 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -489.641880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.641880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.271741 (E_RNA) where: Base-Base interactions energy: -350.036 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.142 local terms energy: -140.094418 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -36.953 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -500.596982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.723465 (E_RNA) where: Base-Base interactions energy: -363.620 where: short stacking energy: -137.211 Base-Backbone interact. energy: 0.969 local terms energy: -139.779062 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -458.977995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.162430 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.472 local terms energy: -108.785420 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -382.287629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.287629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.759751 (E_RNA) where: Base-Base interactions energy: -281.398 where: short stacking energy: -98.452 Base-Backbone interact. energy: 3.433 local terms energy: -110.794541 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -340.809666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.809666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.510565 (E_RNA) where: Base-Base interactions energy: -247.987 where: short stacking energy: -86.305 Base-Backbone interact. energy: 0.454 local terms energy: -102.977108 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -578.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231066 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.041 local terms energy: -159.438051 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -578.743073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136568 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.126 local terms energy: -163.859636 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -571.808404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339662 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.264 local terms energy: -163.424701 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -567.282080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531491 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.000 local terms energy: -165.624184 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -492.221356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710058 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.465 local terms energy: -135.742144 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 3.489 (S_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: 108 Temperature: 1.150000 Total energy: -497.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797009 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -140.386 Base-Backbone interact. energy: 2.362 local terms energy: -123.678167 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.269 (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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -457.804653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.804653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.082320 (E_RNA) where: Base-Base interactions energy: -340.258 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.235 local terms energy: -120.589973 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -495.172886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.270558 (E_RNA) where: Base-Base interactions energy: -359.859 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.859 local terms energy: -135.552116 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -387.880395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.225585 (E_RNA) where: Base-Base interactions energy: -282.616 where: short stacking energy: -97.254 Base-Backbone interact. energy: 1.164 local terms energy: -109.773864 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -344.521913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.521913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.619172 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -90.412 Base-Backbone interact. energy: 0.993 local terms energy: -103.705403 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -585.743117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286365 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -164.865152 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -575.213052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550548 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.691567 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -575.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931504 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.281 local terms energy: -163.936239 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.881 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -559.627480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.627480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879898 (E_RNA) where: Base-Base interactions energy: -402.781 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.000 local terms energy: -157.098203 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -487.434453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769407 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.558 local terms energy: -122.220648 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -488.635977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.635977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.969214 (E_RNA) where: Base-Base interactions energy: -365.171 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.713 local terms energy: -127.084982 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -474.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.770152 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -120.048 Base-Backbone interact. energy: 0.011 local terms energy: -120.882955 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -486.939432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.939432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916600 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -125.545 Base-Backbone interact. energy: 1.108 local terms energy: -138.993866 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.977 (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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -395.773598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.773598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.107507 (E_RNA) where: Base-Base interactions energy: -294.088 where: short stacking energy: -98.563 Base-Backbone interact. energy: -1.013 local terms energy: -107.005991 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -19.669 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -316.377171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.377171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.089892 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.235 local terms energy: -99.566531 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -585.311324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725456 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.000 local terms energy: -166.850560 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -571.679738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795862 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.122 local terms energy: -161.365245 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.999 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -572.520247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841394 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -160.872236 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -560.725932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849755 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -157.850710 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.180 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -521.872392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.401435 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -136.051 Base-Backbone interact. energy: 7.081 local terms energy: -148.361987 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -487.188704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.775252 (E_RNA) where: Base-Base interactions energy: -358.330 where: short stacking energy: -138.256 Base-Backbone interact. energy: 0.024 local terms energy: -130.469018 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -496.012906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.012906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053550 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.188 local terms energy: -143.169495 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -463.148956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.148956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.374129 (E_RNA) where: Base-Base interactions energy: -333.541 where: short stacking energy: -119.368 Base-Backbone interact. energy: -1.320 local terms energy: -130.513388 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -388.668974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305827 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -100.003 Base-Backbone interact. energy: -1.046 local terms energy: -100.536567 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 4.637 (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: 110 Temperature: 1.350000 Total energy: -313.405440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.405440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.160941 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -93.988 Base-Backbone interact. energy: -0.998 local terms energy: -88.927714 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 17.756 (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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -586.885510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.885510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156513 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.006 local terms energy: -167.909862 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -578.392735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839942 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.002 local terms energy: -164.240227 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -572.835112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.217249 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.474565 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -556.776515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182260 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.001 local terms energy: -157.256763 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.857 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -500.915642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.915642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.900870 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.080 local terms energy: -130.620619 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -505.041561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.347523 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.864 local terms energy: -141.255012 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -467.310729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.310729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.499438 (E_RNA) where: Base-Base interactions energy: -326.984 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.008 local terms energy: -142.633401 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -479.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.246401 (E_RNA) where: Base-Base interactions energy: -347.168 where: short stacking energy: -121.174 Base-Backbone interact. energy: 0.199 local terms energy: -136.277593 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -388.742637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.742637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.035021 (E_RNA) where: Base-Base interactions energy: -283.400 where: short stacking energy: -92.814 Base-Backbone interact. energy: 1.120 local terms energy: -111.755193 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -337.271018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.271018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928546 (E_RNA) where: Base-Base interactions energy: -243.298 where: short stacking energy: -69.985 Base-Backbone interact. energy: 1.164 local terms energy: -104.794035 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 9.658 (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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -589.076682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184535 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -165.035975 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.493 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -572.185983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749805 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.041 local terms energy: -160.578566 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -567.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941635 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.041 local terms energy: -160.952244 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.566 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -561.883358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268829 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.486 local terms energy: -168.249299 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -499.723427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.723427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058157 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.778 local terms energy: -133.314509 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -500.065844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.854434 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.835 local terms energy: -140.517332 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -490.248782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.248782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745558 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -129.592 Base-Backbone interact. energy: 1.193 local terms energy: -130.189221 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.497 (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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -472.267831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.736822 (E_RNA) where: Base-Base interactions energy: -351.563 where: short stacking energy: -136.580 Base-Backbone interact. energy: 0.574 local terms energy: -122.748446 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.086 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: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -392.520554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.583250 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -108.773 Base-Backbone interact. energy: 2.157 local terms energy: -118.954333 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 10.063 (S_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: -283.626776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.626776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.481776 (E_RNA) where: Base-Base interactions energy: -197.211 where: short stacking energy: -78.853 Base-Backbone interact. energy: 2.569 local terms energy: -109.839632 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 20.855 (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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -580.370068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519066 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.256 local terms energy: -163.140674 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.162 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -582.597160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932177 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.002 local terms energy: -165.561696 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -563.287937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737960 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.002 local terms energy: -161.773904 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -561.986629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240276 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.002 local terms energy: -150.212163 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -505.137524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.137524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.905836 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -128.396 Base-Backbone interact. energy: 0.580 local terms energy: -146.376270 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -481.657380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.657380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319245 (E_RNA) where: Base-Base interactions energy: -346.388 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.203 local terms energy: -138.728403 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -485.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.087561 (E_RNA) where: Base-Base interactions energy: -356.510 where: short stacking energy: -131.192 Base-Backbone interact. energy: -1.038 local terms energy: -131.107762 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -461.616310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.616310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.251015 (E_RNA) where: Base-Base interactions energy: -337.268 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.007 local terms energy: -125.975996 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -392.883197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.883197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.654829 (E_RNA) where: Base-Base interactions energy: -292.544 where: short stacking energy: -101.442 Base-Backbone interact. energy: -1.998 local terms energy: -102.113399 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -274.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.896562 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -74.193 Base-Backbone interact. energy: 0.762 local terms energy: -89.471648 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 21.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -577.180454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229897 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.279 local terms energy: -157.463448 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -583.128448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244185 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.000 local terms energy: -166.287706 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -49.493 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -565.106904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435361 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.710734 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -561.614960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.614960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181818 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.001 local terms energy: -154.864009 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -509.559450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019038 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -135.158 Base-Backbone interact. energy: 0.906 local terms energy: -142.858847 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -489.629922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.518700 (E_RNA) where: Base-Base interactions energy: -353.089 where: short stacking energy: -122.534 Base-Backbone interact. energy: -0.354 local terms energy: -139.075183 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -494.416905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.416905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593944 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.695 local terms energy: -141.625726 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -39.142 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -487.908668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.457993 (E_RNA) where: Base-Base interactions energy: -354.574 where: short stacking energy: -130.986 Base-Backbone interact. energy: 0.190 local terms energy: -138.066111 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -381.080591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.080591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646848 (E_RNA) where: Base-Base interactions energy: -274.351 where: short stacking energy: -102.503 Base-Backbone interact. energy: 1.586 local terms energy: -112.882296 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -272.662565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.662565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.020831 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -64.549 Base-Backbone interact. energy: 0.091 local terms energy: -103.281423 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 13.358 (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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -580.806233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031350 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.006 local terms energy: -169.949956 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -568.315548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578496 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.002 local terms energy: -160.933580 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -568.473408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794482 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.166 local terms energy: -152.439910 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.992 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -521.148102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.148102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857096 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.591 local terms energy: -143.042094 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -558.732574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957281 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.042 local terms energy: -154.397768 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -46.872 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: 115 Temperature: 1.150000 Total energy: -484.234895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.234895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.143679 (E_RNA) where: Base-Base interactions energy: -353.873 where: short stacking energy: -131.656 Base-Backbone interact. energy: 5.930 local terms energy: -138.200615 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -486.820674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.820674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282346 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -125.050 Base-Backbone interact. energy: 1.280 local terms energy: -129.991413 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -460.352226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.352226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.195860 (E_RNA) where: Base-Base interactions energy: -341.174 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.336 local terms energy: -121.142066 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -357.777376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.777376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.973040 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -89.565 Base-Backbone interact. energy: -1.083 local terms energy: -105.440114 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 7.196 (S_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: 115 Temperature: 1.350000 Total energy: -362.093348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.093348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.760500 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -89.754 Base-Backbone interact. energy: 1.233 local terms energy: -121.932548 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -576.785683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233268 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.003 local terms energy: -150.304294 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.223 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -575.556226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840046 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.158 local terms energy: -170.561385 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.471 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -567.086899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116118 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.159 local terms energy: -149.481927 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -509.290042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.104326 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.305 local terms energy: -143.020139 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -559.925151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377968 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.000 local terms energy: -158.405141 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -495.389929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.389929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395568 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.235 local terms energy: -140.666785 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -477.174278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.010971 (E_RNA) where: Base-Base interactions energy: -357.293 where: short stacking energy: -125.540 Base-Backbone interact. energy: 1.717 local terms energy: -122.435196 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -487.704857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.704857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384801 (E_RNA) where: Base-Base interactions energy: -359.273 where: short stacking energy: -129.665 Base-Backbone interact. energy: 9.460 local terms energy: -138.572211 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -344.063101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.063101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848221 (E_RNA) where: Base-Base interactions energy: -241.747 where: short stacking energy: -81.423 Base-Backbone interact. energy: 0.977 local terms energy: -118.078211 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -347.196987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.196987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.622897 (E_RNA) where: Base-Base interactions energy: -253.600 where: short stacking energy: -84.193 Base-Backbone interact. energy: -1.500 local terms energy: -103.522396 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 11.426 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -580.142013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457808 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.001 local terms energy: -161.117907 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.360 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -575.607733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003632 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.239 local terms energy: -160.400462 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.530 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -571.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058194 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.241 local terms energy: -159.470268 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -561.619631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891058 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.001 local terms energy: -162.438585 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -512.795498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.795498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.885706 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -135.986 Base-Backbone interact. energy: 0.045 local terms energy: -142.835040 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -493.360173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.360173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689729 (E_RNA) where: Base-Base interactions energy: -351.903 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.576 local terms energy: -142.211179 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -487.341860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818438 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.709 local terms energy: -114.668128 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -490.044659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.044659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668584 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.356 local terms energy: -131.143144 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -365.404782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.404782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.593230 (E_RNA) where: Base-Base interactions energy: -271.897 where: short stacking energy: -88.656 Base-Backbone interact. energy: -0.182 local terms energy: -101.513895 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -361.889858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.889858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.086296 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -92.494 Base-Backbone interact. energy: -0.012 local terms energy: -92.700645 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -579.433251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996169 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.001 local terms energy: -162.293546 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -568.325420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.325420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463586 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.615 local terms energy: -160.129533 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -572.929662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404168 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.004 local terms energy: -163.889606 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -567.072106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321581 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.006 local terms energy: -164.893283 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.721 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: 118 Temperature: 1.100000 Total energy: -517.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591925 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -136.860 Base-Backbone interact. energy: -1.189 local terms energy: -142.629453 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -493.765156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.765156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554062 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.834 local terms energy: -137.043205 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -481.477264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.477264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.699348 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -132.630 Base-Backbone interact. energy: 0.635 local terms energy: -128.865957 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -476.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.751790 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -135.094 Base-Backbone interact. energy: 2.968 local terms energy: -125.551294 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -364.408266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.408266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.571991 (E_RNA) where: Base-Base interactions energy: -257.007 where: short stacking energy: -92.176 Base-Backbone interact. energy: -1.781 local terms energy: -112.783706 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -22.606 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -333.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.255407 (E_RNA) where: Base-Base interactions energy: -242.852 where: short stacking energy: -87.645 Base-Backbone interact. energy: 0.662 local terms energy: -102.065601 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -586.718020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034410 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.007 local terms energy: -169.669879 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.918 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -572.457072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772483 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.001 local terms energy: -169.949375 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.441 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -565.986062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203993 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.000 local terms energy: -155.213262 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.764 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: 119 Temperature: 1.050000 Total energy: -558.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344351 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.239 local terms energy: -153.117950 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -518.936147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.936147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.307140 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.302 local terms energy: -142.793426 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -500.551468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.698388 (E_RNA) where: Base-Base interactions energy: -367.243 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.656 local terms energy: -135.799475 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -498.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.998231 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.318 local terms energy: -146.979444 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -476.559087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552821 (E_RNA) where: Base-Base interactions energy: -341.416 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.821 local terms energy: -139.301819 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -371.787079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.220313 (E_RNA) where: Base-Base interactions energy: -281.841 where: short stacking energy: -98.266 Base-Backbone interact. energy: 4.739 local terms energy: -102.117573 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -313.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.885819 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -81.396 Base-Backbone interact. energy: 0.782 local terms energy: -100.200288 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 21.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -584.551009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636848 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.003 local terms energy: -165.432040 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -571.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367227 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.014 local terms energy: -159.143980 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -563.243312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283643 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.122 local terms energy: -164.293124 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -558.277485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478916 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.001 local terms energy: -151.271306 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.044 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -503.668848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735720 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -138.616 Base-Backbone interact. energy: 0.958 local terms energy: -135.050079 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -492.120135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.120135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.818885 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.147 local terms energy: -126.826558 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -494.443188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.443188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.401366 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -136.682 Base-Backbone interact. energy: 1.280 local terms energy: -137.913208 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -471.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.361064 (E_RNA) where: Base-Base interactions energy: -350.772 where: short stacking energy: -129.657 Base-Backbone interact. energy: 0.175 local terms energy: -122.763880 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -375.347317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.347317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.629930 (E_RNA) where: Base-Base interactions energy: -291.658 where: short stacking energy: -97.987 Base-Backbone interact. energy: 1.126 local terms energy: -91.097670 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -302.893691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.893691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.251118 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.360 local terms energy: -100.533323 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 10.357 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -572.543290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768141 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.005 local terms energy: -162.413046 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.949 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.808752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124501 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.018 local terms energy: -168.198188 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -565.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541359 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.333108 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -515.276755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.796326 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.441 local terms energy: -123.140492 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -557.726227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041567 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.008 local terms energy: -159.249430 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -505.105372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893142 (E_RNA) where: Base-Base interactions energy: -365.888 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.548 local terms energy: -139.457314 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -497.173618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503188 (E_RNA) where: Base-Base interactions energy: -364.583 where: short stacking energy: -128.092 Base-Backbone interact. energy: 0.401 local terms energy: -134.321091 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -487.455002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764289 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -137.963 Base-Backbone interact. energy: 2.085 local terms energy: -115.980328 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -399.118379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.715024 (E_RNA) where: Base-Base interactions energy: -301.079 where: short stacking energy: -106.979 Base-Backbone interact. energy: -1.684 local terms energy: -100.952631 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -312.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.156508 (E_RNA) where: Base-Base interactions energy: -226.050 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.382 local terms energy: -95.724376 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 9.393 (S_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: 122 Temperature: 0.900000 Total energy: -584.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482460 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.412 local terms energy: -171.045997 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.419 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -573.996428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272062 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.122 local terms energy: -160.335022 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -563.997206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630590 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.000 local terms energy: -160.560746 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -521.808077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.401513 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -141.778 Base-Backbone interact. energy: 2.937 local terms energy: -146.762791 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.485 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -507.270354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466481 (E_RNA) where: Base-Base interactions energy: -371.281 where: short stacking energy: -130.566 Base-Backbone interact. energy: 1.686 local terms energy: -138.870979 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -552.008645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251792 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.007 local terms energy: -156.028682 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -47.666 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -492.457639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.457639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.301647 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -129.050 Base-Backbone interact. energy: 1.730 local terms energy: -149.740247 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -463.998035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.998035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.626697 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -119.975 Base-Backbone interact. energy: 0.153 local terms energy: -135.720604 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -411.276984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.276984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.868814 (E_RNA) where: Base-Base interactions energy: -303.286 where: short stacking energy: -114.226 Base-Backbone interact. energy: 0.365 local terms energy: -113.947796 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 5.592 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -350.148556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.148556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.872823 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -85.215 Base-Backbone interact. energy: 5.374 local terms energy: -110.510250 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -588.028369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335386 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.001 local terms energy: -166.576678 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -50.219 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: 123 Temperature: 0.950000 Total energy: -571.628939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.628939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874847 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.156 local terms energy: -156.813139 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.245 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -565.923334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.923334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155344 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.001 local terms energy: -158.337223 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.815 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -531.217057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756686 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -142.634 Base-Backbone interact. energy: 1.979 local terms energy: -150.080208 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -506.007403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507639 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -135.519 Base-Backbone interact. energy: 0.804 local terms energy: -138.513714 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -541.047252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.595806 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.260 local terms energy: -149.690113 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -492.099021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.268162 (E_RNA) where: Base-Base interactions energy: -350.151 where: short stacking energy: -124.799 Base-Backbone interact. energy: 7.513 local terms energy: -150.630475 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -37.812 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -472.116482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.116482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930745 (E_RNA) where: Base-Base interactions energy: -342.027 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.054 local terms energy: -132.377621 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -402.959849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.959849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.407525 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -106.066 Base-Backbone interact. energy: 0.069 local terms energy: -111.164173 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -382.775492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.775492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872284 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.134 local terms energy: -103.534113 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -579.757422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897856 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.002 local terms energy: -169.741810 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -571.248910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732877 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.002 local terms energy: -156.141376 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -567.038073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340728 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.004 local terms energy: -160.823527 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -518.636221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.774708 (E_RNA) where: Base-Base interactions energy: -370.711 where: short stacking energy: -129.463 Base-Backbone interact. energy: -1.107 local terms energy: -148.956491 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -539.225278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942103 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.004 local terms energy: -143.454075 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -493.884333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.884333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900151 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -129.070 Base-Backbone interact. energy: 0.147 local terms energy: -134.522800 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -483.480700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.480700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.015870 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -127.137 Base-Backbone interact. energy: -1.509 local terms energy: -122.694507 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -35.614 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -479.190401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.145536 (E_RNA) where: Base-Base interactions energy: -347.431 where: short stacking energy: -127.652 Base-Backbone interact. energy: -1.256 local terms energy: -132.458346 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -401.609248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.500351 (E_RNA) where: Base-Base interactions energy: -289.037 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.106 local terms energy: -118.357045 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -358.231754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.231754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414633 (E_RNA) where: Base-Base interactions energy: -270.127 where: short stacking energy: -95.882 Base-Backbone interact. energy: -2.125 local terms energy: -95.161755 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -593.808346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963312 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.000 local terms energy: -171.208966 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -573.246920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464924 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.128380 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.897 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: 125 Temperature: 1.000000 Total energy: -576.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153584 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.045 local terms energy: -161.748873 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -557.449276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312388 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.001 local terms energy: -146.888153 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -507.730154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.730154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242542 (E_RNA) where: Base-Base interactions energy: -368.054 where: short stacking energy: -141.483 Base-Backbone interact. energy: -1.183 local terms energy: -144.005726 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -492.836377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.836377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238653 (E_RNA) where: Base-Base interactions energy: -366.203 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.316 local terms energy: -126.719654 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -36.316 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -494.025997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.025997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957289 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -129.703 Base-Backbone interact. energy: 0.028 local terms energy: -143.270656 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -437.528216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.528216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.785814 (E_RNA) where: Base-Base interactions energy: -316.057 where: short stacking energy: -116.618 Base-Backbone interact. energy: 1.507 local terms energy: -131.235775 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -462.783266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.783266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.143645 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -125.701 Base-Backbone interact. energy: 2.907 local terms energy: -130.722781 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -382.476964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.476964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484410 (E_RNA) where: Base-Base interactions energy: -291.199 where: short stacking energy: -102.165 Base-Backbone interact. energy: 0.168 local terms energy: -98.453606 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -578.593051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806173 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.002 local terms energy: -159.702304 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -576.192010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489454 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.000 local terms energy: -165.427582 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.396 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: 126 Temperature: 1.000000 Total energy: -570.173050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250991 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -154.236060 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -47.843 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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.231041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367327 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.001 local terms energy: -169.378278 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -504.720786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.720786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715360 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.680 local terms energy: -134.258920 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -503.539627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.350762 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -133.400 Base-Backbone interact. energy: -1.052 local terms energy: -140.757250 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -489.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702343 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -121.846 Base-Backbone interact. energy: -0.933 local terms energy: -134.985922 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.568 (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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -410.128744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.173868 (E_RNA) where: Base-Base interactions energy: -299.829 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.410 local terms energy: -115.935653 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -452.869013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.604113 (E_RNA) where: Base-Base interactions energy: -336.957 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.330 local terms energy: -119.316503 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -397.482250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.482250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.904972 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -100.543 Base-Backbone interact. energy: 3.132 local terms energy: -102.840430 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -578.750411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170283 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.002 local terms energy: -164.484040 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -574.197787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023127 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.412 local terms energy: -165.232250 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -577.141820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261217 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.001 local terms energy: -159.456763 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.367 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -568.995415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.995415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187865 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.000 local terms energy: -154.955169 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.157 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -504.069503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.069503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.943180 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.045 local terms energy: -134.992859 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 3.874 (S_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: 127 Temperature: 1.150000 Total energy: -493.464096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.464096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741173 (E_RNA) where: Base-Base interactions energy: -361.325 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.093 local terms energy: -135.322231 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -486.920798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.920798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.901941 (E_RNA) where: Base-Base interactions energy: -351.509 where: short stacking energy: -124.812 Base-Backbone interact. energy: 7.198 local terms energy: -146.010301 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -483.079936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.079936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062696 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.664 local terms energy: -125.291697 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -410.929363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.929363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.425876 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -115.898 Base-Backbone interact. energy: 0.239 local terms energy: -109.163350 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 4.497 (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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -389.928511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.987936 (E_RNA) where: Base-Base interactions energy: -290.003 where: short stacking energy: -102.364 Base-Backbone interact. energy: -0.134 local terms energy: -104.850842 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -578.001772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.001772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410416 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.001 local terms energy: -168.264075 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.192 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -579.167715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887773 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.042 local terms energy: -164.474936 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -565.793481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.793481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105453 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.165 local terms energy: -158.614378 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -560.238549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021590 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.001 local terms energy: -160.518174 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -493.321397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561934 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.841 local terms energy: -138.674968 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -36.449 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -489.346257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.927173 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -129.416 Base-Backbone interact. energy: 3.128 local terms energy: -142.693217 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -496.646886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.646886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.199728 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.341 local terms energy: -134.957867 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -481.960925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.074776 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.101 local terms energy: -123.686625 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.151 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -398.509913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.509913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.698565 (E_RNA) where: Base-Base interactions energy: -297.889 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.754 local terms energy: -104.055784 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -393.566810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.566810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.662575 (E_RNA) where: Base-Base interactions energy: -293.465 where: short stacking energy: -110.085 Base-Backbone interact. energy: -0.148 local terms energy: -107.050161 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -576.102259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186300 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.001 local terms energy: -168.641346 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.401 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -578.304106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388591 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.000 local terms energy: -162.208419 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -562.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612303 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.001 local terms energy: -160.875057 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -562.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.798687 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.001 local terms energy: -151.356227 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -496.239823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.239823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577135 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -132.224 Base-Backbone interact. energy: 1.787 local terms energy: -127.019121 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -499.000304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.682030 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -127.862 Base-Backbone interact. energy: -1.129 local terms energy: -140.159131 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -492.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926767 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.875 local terms energy: -134.558467 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.532 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -478.593320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.593320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.251233 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -124.380 Base-Backbone interact. energy: 1.710 local terms energy: -135.062882 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -384.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.846049 (E_RNA) where: Base-Base interactions energy: -285.599 where: short stacking energy: -98.912 Base-Backbone interact. energy: 3.077 local terms energy: -113.324885 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 10.939 (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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -400.717558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.717558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.676276 (E_RNA) where: Base-Base interactions energy: -291.195 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.528 local terms energy: -117.953358 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 8.959 (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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -577.201594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.496829 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.003 local terms energy: -161.462263 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -578.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616136 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.644220 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.499 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -562.191517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.321411 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.047 local terms energy: -144.305365 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -565.734995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833642 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.165 local terms energy: -151.392814 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -502.799744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.662111 (E_RNA) where: Base-Base interactions energy: -362.168 where: short stacking energy: -135.046 Base-Backbone interact. energy: -1.390 local terms energy: -142.103782 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -488.402103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.702969 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -119.394 Base-Backbone interact. energy: 0.936 local terms energy: -130.833899 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -489.786192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.529866 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -132.220 Base-Backbone interact. energy: 1.034 local terms energy: -128.701428 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -37.005 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -492.427641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.371437 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -131.274 Base-Backbone interact. energy: 2.078 local terms energy: -135.349347 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -425.845149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.845149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.451116 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -111.620 Base-Backbone interact. energy: -1.080 local terms energy: -119.948279 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -355.836418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.836418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.877143 (E_RNA) where: Base-Base interactions energy: -255.363 where: short stacking energy: -98.871 Base-Backbone interact. energy: 0.674 local terms energy: -109.187474 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -579.641784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977233 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.049 local terms energy: -163.420216 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -569.693660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.693660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074584 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.009 local terms energy: -158.286602 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -571.354766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803290 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.002 local terms energy: -167.706747 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -559.044730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146774 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.517443 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -508.169843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098368 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -140.033 Base-Backbone interact. energy: 2.930 local terms energy: -147.600566 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -499.258888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.258888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.688558 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -134.391 Base-Backbone interact. energy: -1.252 local terms energy: -133.625783 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.420 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -487.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.236120 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -142.968 Base-Backbone interact. energy: 6.366 local terms energy: -122.912010 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -38.038 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -492.109642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.939307 (E_RNA) where: Base-Base interactions energy: -364.631 where: short stacking energy: -136.180 Base-Backbone interact. energy: -1.016 local terms energy: -130.291862 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -412.895235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.895235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.066611 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.684 local terms energy: -114.172850 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -403.068785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473500 (E_RNA) where: Base-Base interactions energy: -296.543 where: short stacking energy: -108.376 Base-Backbone interact. energy: 2.552 local terms energy: -117.482144 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 8.405 (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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -573.139647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346032 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.002 local terms energy: -159.530418 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.205 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -574.774640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370287 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.003 local terms energy: -159.018507 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -51.039 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -555.635903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833380 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.003 local terms energy: -163.525275 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.008 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -557.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.700589 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.001 local terms energy: -152.752385 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.061 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -508.963774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.963774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561712 (E_RNA) where: Base-Base interactions energy: -372.438 where: short stacking energy: -136.223 Base-Backbone interact. energy: -0.399 local terms energy: -136.724554 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -499.640432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.640432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.730217 (E_RNA) where: Base-Base interactions energy: -362.987 where: short stacking energy: -130.207 Base-Backbone interact. energy: 2.640 local terms energy: -142.383363 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -493.633884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.633884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.075005 (E_RNA) where: Base-Base interactions energy: -362.221 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.486 local terms energy: -137.742931 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -477.573570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.573570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444902 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.133 local terms energy: -120.360958 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -422.795473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.148836 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -113.295 Base-Backbone interact. energy: 2.126 local terms energy: -121.917780 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -421.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.754404 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -115.653 Base-Backbone interact. energy: 6.345 local terms energy: -111.431283 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 6.231 (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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -576.788658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909158 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -157.572120 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -570.940310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.177428 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.001 local terms energy: -160.408085 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -567.801521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069662 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.216 local terms energy: -159.221161 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -569.234814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394901 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.002 local terms energy: -156.310692 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -523.624751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.624751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151447 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -138.526 Base-Backbone interact. energy: 0.306 local terms energy: -146.283522 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -499.019445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.019445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.439468 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.157 local terms energy: -133.089621 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -482.186051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.186051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.383466 (E_RNA) where: Base-Base interactions energy: -352.656 where: short stacking energy: -124.507 Base-Backbone interact. energy: 0.486 local terms energy: -132.212992 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -479.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459262 (E_RNA) where: Base-Base interactions energy: -359.105 where: short stacking energy: -133.575 Base-Backbone interact. energy: 2.174 local terms energy: -124.585606 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -397.033879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.033879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.542901 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -112.831 Base-Backbone interact. energy: 1.377 local terms energy: -106.056259 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 9.509 (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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -455.353292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.353292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.620618 (E_RNA) where: Base-Base interactions energy: -342.846 where: short stacking energy: -120.554 Base-Backbone interact. energy: 0.972 local terms energy: -117.746007 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 4.267 (S_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: 134 Temperature: 0.900000 Total energy: -576.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110603 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.042 local terms energy: -160.220656 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.576 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -570.182053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617332 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -155.480248 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -568.611629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693789 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.124 local terms energy: -153.277515 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -560.122516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251176 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.001 local terms energy: -152.433962 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -499.793730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.793730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553319 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.952 local terms energy: -129.304251 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -507.146052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.827045 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -134.386 Base-Backbone interact. energy: 1.275 local terms energy: -146.922454 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -499.567636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.989325 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.886 local terms energy: -137.373181 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -466.530682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.530682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.694261 (E_RNA) where: Base-Base interactions energy: -340.514 where: short stacking energy: -120.871 Base-Backbone interact. energy: -1.632 local terms energy: -127.549038 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -492.231014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.231014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420634 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -129.985 Base-Backbone interact. energy: -1.221 local terms energy: -128.569705 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -408.537788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.537788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.937045 (E_RNA) where: Base-Base interactions energy: -316.932 where: short stacking energy: -107.815 Base-Backbone interact. energy: 1.061 local terms energy: -102.065362 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -574.341885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578531 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.001 local terms energy: -158.245726 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -576.432048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.432048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164534 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.000 local terms energy: -162.971424 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -570.484581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614628 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.125 local terms energy: -155.551001 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -565.530684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756524 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.001 local terms energy: -156.564770 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.584 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: 135 Temperature: 1.100000 Total energy: -511.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119075 (E_RNA) where: Base-Base interactions energy: -376.239 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.957 local terms energy: -136.119232 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -507.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.006229 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.355 local terms energy: -134.374050 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -479.136780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.136780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671902 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -132.618 Base-Backbone interact. energy: 1.683 local terms energy: -129.439032 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -497.975091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.975091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.071869 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -129.994 Base-Backbone interact. energy: 0.115 local terms energy: -138.453324 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -464.416367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.501458 (E_RNA) where: Base-Base interactions energy: -344.467 where: short stacking energy: -124.008 Base-Backbone interact. energy: 1.120 local terms energy: -124.154700 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -406.604748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.604748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.104823 (E_RNA) where: Base-Base interactions energy: -282.931 where: short stacking energy: -101.019 Base-Backbone interact. energy: -2.019 local terms energy: -128.154732 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -579.324726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470921 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.009 local terms energy: -165.034664 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -572.928718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630251 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.002 local terms energy: -159.202271 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -567.593342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957404 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.002 local terms energy: -152.547783 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -572.757592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150045 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -158.734196 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.171 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -519.636863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954992 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -140.059 Base-Backbone interact. energy: 0.285 local terms energy: -142.764459 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -42.357 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -508.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276883 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.685 local terms energy: -132.807827 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -503.238007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.238007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.874365 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.464 local terms energy: -136.092953 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -483.756089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.756089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.190796 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.145 local terms energy: -133.980667 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -39.628 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -445.334876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.334876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.204288 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -111.453 Base-Backbone interact. energy: -1.786 local terms energy: -123.729586 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -401.504856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.205399 (E_RNA) where: Base-Base interactions energy: -299.622 where: short stacking energy: -99.618 Base-Backbone interact. energy: 1.625 local terms energy: -106.208260 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -574.893723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388888 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.043 local terms energy: -162.004596 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -571.787571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149971 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -150.504581 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -560.974682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.474799 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.004 local terms energy: -151.623487 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -569.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665157 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.000 local terms energy: -158.615762 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -534.839771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.382896 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -141.511 Base-Backbone interact. energy: 0.246 local terms energy: -138.305255 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -501.118870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.118870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678234 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -132.698 Base-Backbone interact. energy: 4.297 local terms energy: -138.384557 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -505.997161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.997161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282217 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -135.432 Base-Backbone interact. energy: 0.493 local terms energy: -133.031366 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -468.008346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.008346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.603017 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -126.376 Base-Backbone interact. energy: 0.157 local terms energy: -113.232482 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -458.985178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.985178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.474071 (E_RNA) where: Base-Base interactions energy: -332.589 where: short stacking energy: -125.973 Base-Backbone interact. energy: -1.546 local terms energy: -126.339161 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -38.779 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -390.808329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.815536 (E_RNA) where: Base-Base interactions energy: -275.316 where: short stacking energy: -110.015 Base-Backbone interact. energy: 1.006 local terms energy: -122.504863 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -580.111049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482851 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.001 local terms energy: -159.177579 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -575.746752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.746752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148865 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.076 local terms energy: -165.143435 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -562.315091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575202 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.435566 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.341 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -557.618999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899082 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.001 local terms energy: -160.441202 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.905 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -522.847393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.847393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053131 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -139.742 Base-Backbone interact. energy: 0.468 local terms energy: -141.300207 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -41.317 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -495.664468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044993 (E_RNA) where: Base-Base interactions energy: -355.099 where: short stacking energy: -125.116 Base-Backbone interact. energy: 0.248 local terms energy: -142.193951 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -483.300365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.300365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.886030 (E_RNA) where: Base-Base interactions energy: -353.058 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.180 local terms energy: -130.648359 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -33.542 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -485.942488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.942488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512646 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -123.294 Base-Backbone interact. energy: -1.553 local terms energy: -135.195181 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -469.071887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.071887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848447 (E_RNA) where: Base-Base interactions energy: -334.849 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.350 local terms energy: -135.649314 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -390.689208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.689208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.068997 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -107.400 Base-Backbone interact. energy: -1.131 local terms energy: -109.153143 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -581.801425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094446 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.003 local terms energy: -166.101970 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -561.492508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661018 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.001 local terms energy: -152.801088 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.582 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -567.068837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.068837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133971 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.002 local terms energy: -162.753133 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -518.036399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146357 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -140.224 Base-Backbone interact. energy: 0.329 local terms energy: -139.880749 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -562.249219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382827 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.011 local terms energy: -156.890842 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -484.788229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.319420 (E_RNA) where: Base-Base interactions energy: -351.879 where: short stacking energy: -131.542 Base-Backbone interact. energy: 0.803 local terms energy: -137.244288 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -490.423318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657040 (E_RNA) where: Base-Base interactions energy: -360.892 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.881 local terms energy: -129.883971 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -481.543636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.838282 (E_RNA) where: Base-Base interactions energy: -344.066 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.707 local terms energy: -140.065020 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -461.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.122770 (E_RNA) where: Base-Base interactions energy: -328.911 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.088 local terms energy: -139.340869 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -364.839376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.839376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465511 (E_RNA) where: Base-Base interactions energy: -273.921 where: short stacking energy: -100.708 Base-Backbone interact. energy: -0.525 local terms energy: -98.019453 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -583.154853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397591 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.372049 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -566.805062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280962 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.008 local terms energy: -163.535251 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -47.844 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -568.555861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294260 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.006 local terms energy: -157.875155 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -516.580624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995955 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.236 local terms energy: -136.524062 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -560.145700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656440 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.003 local terms energy: -156.990726 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -482.581919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.581919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563778 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -128.257 Base-Backbone interact. energy: 0.059 local terms energy: -122.598049 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.262 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: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -498.674114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.417002 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -141.029 Base-Backbone interact. energy: 0.828 local terms energy: -127.563536 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -470.563073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.563073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.073368 (E_RNA) where: Base-Base interactions energy: -353.871 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.001 local terms energy: -118.359023 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -448.475723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.475723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.504195 (E_RNA) where: Base-Base interactions energy: -330.939 where: short stacking energy: -114.903 Base-Backbone interact. energy: 2.880 local terms energy: -124.906273 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -374.741112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.741112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.028173 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -99.480 Base-Backbone interact. energy: 1.870 local terms energy: -113.350030 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -579.982057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.982057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.157393 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.001 local terms energy: -164.980770 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -51.299 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -569.496513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606607 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.001 local terms energy: -157.103674 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -558.358990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710149 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.008 local terms energy: -158.329862 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.186 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -561.711921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946012 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.003 local terms energy: -160.334446 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -515.842597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794855 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.839 local terms energy: -141.037145 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -494.759209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602632 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.598 local terms energy: -135.829658 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -495.085606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.085606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140041 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.500 local terms energy: -126.370753 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.645 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -490.858729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573482 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.305 local terms energy: -136.040698 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -453.134603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.134603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.805399 (E_RNA) where: Base-Base interactions energy: -335.187 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.410 local terms energy: -125.110192 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -378.873026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.110303 (E_RNA) where: Base-Base interactions energy: -270.767 where: short stacking energy: -99.113 Base-Backbone interact. energy: 4.327 local terms energy: -117.670426 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -579.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001357 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.000 local terms energy: -158.545807 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -576.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485891 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.000 local terms energy: -164.653150 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -51.267 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: 142 Temperature: 1.000000 Total energy: -567.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314983 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.000 local terms energy: -155.512338 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.317 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: 142 Temperature: 1.050000 Total energy: -557.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539909 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.013 local terms energy: -160.934092 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -510.498323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.498323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671167 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -136.715 Base-Backbone interact. energy: 3.468 local terms energy: -130.622189 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -499.287662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.287662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.832349 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.442 local terms energy: -140.104288 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -498.360656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.360656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401584 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -132.234 Base-Backbone interact. energy: 1.918 local terms energy: -139.118619 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -468.080596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.080596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.343912 (E_RNA) where: Base-Base interactions energy: -348.853 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.433 local terms energy: -120.057420 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -446.811628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.523215 (E_RNA) where: Base-Base interactions energy: -329.738 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.272 local terms energy: -118.545286 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -367.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.919875 (E_RNA) where: Base-Base interactions energy: -265.101 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.992 local terms energy: -108.826439 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 7.217 (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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -580.358724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506842 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.000 local terms energy: -167.128004 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -576.617406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700722 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.003 local terms energy: -172.181518 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -561.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996810 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.001 local terms energy: -151.156268 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.840 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -560.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952491 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.002 local terms energy: -155.309693 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -506.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670179 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -133.668 Base-Backbone interact. energy: 1.264 local terms energy: -144.296685 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -509.657448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.657448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937426 (E_RNA) where: Base-Base interactions energy: -374.580 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.905 local terms energy: -140.534759 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -488.660403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.173288 (E_RNA) where: Base-Base interactions energy: -355.059 where: short stacking energy: -125.837 Base-Backbone interact. energy: 0.588 local terms energy: -134.702163 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -487.645979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912903 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.702 local terms energy: -125.783820 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -451.714230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.175486 (E_RNA) where: Base-Base interactions energy: -337.510 where: short stacking energy: -121.353 Base-Backbone interact. energy: 1.578 local terms energy: -118.571104 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -378.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.112347 (E_RNA) where: Base-Base interactions energy: -281.795 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.561 local terms energy: -102.755608 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -575.706780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.345652 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.632 local terms energy: -163.368386 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -578.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857127 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.000 local terms energy: -163.366461 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.808 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -567.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911650 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.010 local terms energy: -153.182639 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -569.935002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250202 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.005 local terms energy: -159.504559 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -503.237955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.641449 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -138.646 Base-Backbone interact. energy: -1.477 local terms energy: -135.181562 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -505.474073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986203 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.846 local terms energy: -138.598187 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -494.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.526264 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -128.247 Base-Backbone interact. energy: 0.187 local terms energy: -131.606567 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -42.053 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -477.686050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.686050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.617573 (E_RNA) where: Base-Base interactions energy: -349.880 where: short stacking energy: -129.905 Base-Backbone interact. energy: -1.190 local terms energy: -127.548345 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -459.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.368300 (E_RNA) where: Base-Base interactions energy: -358.524 where: short stacking energy: -127.576 Base-Backbone interact. energy: 0.786 local terms energy: -103.233057 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -363.242355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.443433 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.046 local terms energy: -110.994424 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -585.061567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289954 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.671256 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -573.012814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250707 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.075 local terms energy: -162.160168 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -574.834002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.093773 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.001 local terms energy: -158.945775 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -559.072259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211291 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.002 local terms energy: -158.318497 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -507.987733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096673 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.791 local terms energy: -132.488922 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181980 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.498 local terms energy: -138.179563 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -487.639691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.639691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096009 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -132.523 Base-Backbone interact. energy: 0.710 local terms energy: -131.683576 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -474.795959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283711 (E_RNA) where: Base-Base interactions energy: -339.449 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.148 local terms energy: -139.888124 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -473.888042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.932857 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -120.728 Base-Backbone interact. energy: -1.275 local terms energy: -127.367557 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -35.780 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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -389.646440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.646440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.789463 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -109.356 Base-Backbone interact. energy: 6.745 local terms energy: -111.966258 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -584.823616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000859 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.589 local terms energy: -170.335929 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -51.601 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -573.512115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.512115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845619 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.001 local terms energy: -171.122923 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -571.338442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888614 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.006 local terms energy: -155.468258 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -559.176945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717106 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.001 local terms energy: -152.632255 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -521.554557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.122166 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.102 local terms energy: -143.086970 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.373 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -495.394438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.387995 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -130.820 Base-Backbone interact. energy: -2.243 local terms energy: -141.082405 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -494.631026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351289 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -131.836 Base-Backbone interact. energy: -1.011 local terms energy: -131.120688 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -466.157347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.157347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.076056 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -130.992 Base-Backbone interact. energy: 0.587 local terms energy: -116.787787 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -458.100846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.100846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.673496 (E_RNA) where: Base-Base interactions energy: -344.928 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.635 local terms energy: -115.110687 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.956 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -388.969390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.352383 (E_RNA) where: Base-Base interactions energy: -295.777 where: short stacking energy: -113.340 Base-Backbone interact. energy: 6.946 local terms energy: -109.521265 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 9.383 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -586.485575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716165 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.000 local terms energy: -168.106011 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.222 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -575.784023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821461 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.653045 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -577.330006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557144 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.001 local terms energy: -170.210904 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -563.170029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.170029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509343 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.013 local terms energy: -162.288799 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -509.737881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.986131 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.990 local terms energy: -130.820671 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -39.346 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -511.144009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.144009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.519978 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.196 local terms energy: -138.719426 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -494.084581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.084581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844025 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -137.624 Base-Backbone interact. energy: 1.713 local terms energy: -136.105602 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -482.876994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.876994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.139041 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.223 local terms energy: -123.020308 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -458.918381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.918381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.350403 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -129.382 Base-Backbone interact. energy: 1.219 local terms energy: -119.421274 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -379.872653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.819137 (E_RNA) where: Base-Base interactions energy: -279.087 where: short stacking energy: -104.570 Base-Backbone interact. energy: -1.391 local terms energy: -110.341136 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -582.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523874 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -159.922834 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.552 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -577.150131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516453 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.125 local terms energy: -159.874645 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -562.811050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228000 (E_RNA) where: Base-Base interactions energy: -401.950 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.004 local terms energy: -161.403972 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -569.051332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581848 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.575 local terms energy: -160.108867 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -499.297217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.607949 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.880 local terms energy: -140.772974 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -37.694 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -508.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798196 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -132.488 Base-Backbone interact. energy: -1.242 local terms energy: -146.018345 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -493.090416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.218572 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.248 local terms energy: -137.385561 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -478.121157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.121157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.130628 (E_RNA) where: Base-Base interactions energy: -349.109 where: short stacking energy: -127.954 Base-Backbone interact. energy: 0.103 local terms energy: -131.565195 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 2.009 (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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -446.304536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.304536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.912239 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -130.711 Base-Backbone interact. energy: 2.792 local terms energy: -123.014454 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -381.183727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.467855 (E_RNA) where: Base-Base interactions energy: -267.007 where: short stacking energy: -100.909 Base-Backbone interact. energy: 0.836 local terms energy: -123.297055 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -576.321158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601220 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.707594 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -585.362334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470273 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.002 local terms energy: -166.153268 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -571.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287544 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -158.553 Base-Backbone interact. energy: 0.644 local terms energy: -155.677850 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -571.399975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692133 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.041 local terms energy: -158.826617 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -492.918458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.641115 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.410 local terms energy: -133.043996 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -492.297672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.297672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.571727 (E_RNA) where: Base-Base interactions energy: -356.394 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.718 local terms energy: -139.460135 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -39.076 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -511.292354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.292354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.335691 (E_RNA) where: Base-Base interactions energy: -374.403 where: short stacking energy: -136.734 Base-Backbone interact. energy: 0.033 local terms energy: -138.965197 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -483.098523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.098523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.296086 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.233 local terms energy: -139.350072 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -453.917482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.917482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.315215 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.947 local terms energy: -133.701751 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -385.481894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.481894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.949926 (E_RNA) where: Base-Base interactions energy: -285.365 where: short stacking energy: -111.246 Base-Backbone interact. energy: 2.052 local terms energy: -117.637095 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 15.468 (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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -594.302194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420617 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.243 local terms energy: -165.360747 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.717 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -576.999235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502635 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.123 local terms energy: -157.901163 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -52.274 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -569.251276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368192 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.003 local terms energy: -161.235099 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.982 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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -556.337339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425447 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.008 local terms energy: -156.712897 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -506.917711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.917711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802671 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.591 local terms energy: -140.129735 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -40.614 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: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -518.969879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955333 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -142.022 Base-Backbone interact. energy: 1.305 local terms energy: -142.579634 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -511.026359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.026359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.881260 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.105 local terms energy: -145.555745 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.855 (S_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: 150 Temperature: 1.250000 Total energy: -473.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.546619 (E_RNA) where: Base-Base interactions energy: -338.107 where: short stacking energy: -120.091 Base-Backbone interact. energy: 1.822 local terms energy: -139.261697 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -38.880 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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -454.375859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.375859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013618 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -113.900 Base-Backbone interact. energy: 0.479 local terms energy: -127.002642 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -376.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189043 (E_RNA) where: Base-Base interactions energy: -284.088 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.378 local terms energy: -101.723241 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -586.678701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814374 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.001 local terms energy: -171.169582 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -572.648830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071764 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.001 local terms energy: -164.583757 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -567.915804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.915804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033954 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.001 local terms energy: -152.229529 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -49.399 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -558.519134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754881 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.111 local terms energy: -148.784219 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -507.126410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.974614 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.394 local terms energy: -137.204590 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -514.124028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.273413 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.004 local terms energy: -142.572324 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -499.186707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.186707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710662 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.664 local terms energy: -132.393729 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -471.680766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.680766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.963901 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.873 local terms energy: -135.234106 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -36.276 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: 151 Temperature: 1.300000 Total energy: -432.823070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.823070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670975 (E_RNA) where: Base-Base interactions energy: -315.985 where: short stacking energy: -114.687 Base-Backbone interact. energy: -0.319 local terms energy: -119.366399 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -373.059625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.059625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.354490 (E_RNA) where: Base-Base interactions energy: -274.097 where: short stacking energy: -96.830 Base-Backbone interact. energy: 0.425 local terms energy: -107.821973 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -578.998768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345048 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.001 local terms energy: -163.572658 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -569.055167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411285 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.009 local terms energy: -157.785160 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -564.928628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.998417 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.001 local terms energy: -156.106618 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -562.515499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158586 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.042 local terms energy: -151.810387 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -504.402291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.402291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126978 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.390 local terms energy: -138.734176 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.479 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -496.954586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.534393 (E_RNA) where: Base-Base interactions energy: -361.067 where: short stacking energy: -131.600 Base-Backbone interact. energy: 0.959 local terms energy: -139.425519 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -486.133729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.133729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236516 (E_RNA) where: Base-Base interactions energy: -357.920 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.263 local terms energy: -130.053456 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -41.145 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -504.986223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.986223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.714207 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -134.932 Base-Backbone interact. energy: 1.324 local terms energy: -138.889113 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -461.694000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.694000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.071929 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.040 local terms energy: -124.620668 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -378.164704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.164704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.871123 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -94.877 Base-Backbone interact. energy: 0.902 local terms energy: -103.526172 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -579.846390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430625 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -166.741728 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.454 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -577.255477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581189 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -161.699 Base-Backbone interact. energy: 2.401 local terms energy: -166.306910 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.522 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -563.366175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243012 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.005 local terms energy: -158.287166 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -565.587915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970135 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.041 local terms energy: -159.320292 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -513.652284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.088706 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -133.033 Base-Backbone interact. energy: 1.417 local terms energy: -133.660348 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -492.964529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.964529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.784344 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -136.703 Base-Backbone interact. energy: 0.462 local terms energy: -138.718464 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -482.430556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.430556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235530 (E_RNA) where: Base-Base interactions energy: -357.031 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.983 local terms energy: -127.221673 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -495.103367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.103367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.225337 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -132.355 Base-Backbone interact. energy: 2.499 local terms energy: -135.735031 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -454.705306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.705306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.807256 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.520 local terms energy: -106.541128 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -365.358583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.358583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.485713 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -92.046 Base-Backbone interact. energy: 0.458 local terms energy: -105.261734 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -583.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.027459 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.579 local terms energy: -169.133515 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -575.357629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406329 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.004 local terms energy: -158.553411 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.938 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -571.318468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458986 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.626159 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.141 (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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -557.283611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589743 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.283 local terms energy: -156.399947 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.494 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -508.326405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.326405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008809 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -132.038 Base-Backbone interact. energy: 0.514 local terms energy: -138.969271 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -503.088367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.247991 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.709 local terms energy: -141.189973 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -503.227133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443903 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -139.405 Base-Backbone interact. energy: 7.960 local terms energy: -133.422104 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -458.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.478599 (E_RNA) where: Base-Base interactions energy: -339.478 where: short stacking energy: -124.775 Base-Backbone interact. energy: -1.093 local terms energy: -119.907539 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -457.126112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.126112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535428 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -119.620 Base-Backbone interact. energy: 1.922 local terms energy: -131.712384 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -362.042470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.042470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.069758 (E_RNA) where: Base-Base interactions energy: -273.955 where: short stacking energy: -98.865 Base-Backbone interact. energy: 0.494 local terms energy: -96.583160 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -576.982263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431048 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.000 local terms energy: -163.636097 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -572.181241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241176 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.124 local terms energy: -158.807056 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.042 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -566.103961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131662 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.290 local terms energy: -156.637308 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -566.988292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200198 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.157 local terms energy: -153.233844 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -521.808768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.297235 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -140.078 Base-Backbone interact. energy: 1.210 local terms energy: -139.705761 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -507.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328238 (E_RNA) where: Base-Base interactions energy: -369.975 where: short stacking energy: -134.234 Base-Backbone interact. energy: 2.747 local terms energy: -145.257452 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -491.727051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.727051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.245588 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -136.909 Base-Backbone interact. energy: 0.578 local terms energy: -133.031914 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -461.573991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.607667 (E_RNA) where: Base-Base interactions energy: -329.409 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.125 local terms energy: -137.073287 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -463.368142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.459421 (E_RNA) where: Base-Base interactions energy: -342.438 where: short stacking energy: -114.790 Base-Backbone interact. energy: -1.355 local terms energy: -125.666585 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -371.950304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.413961 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -100.803 Base-Backbone interact. energy: -1.668 local terms energy: -105.561198 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 6.464 (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: 156 Temperature: 0.900000 Total energy: -585.613055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.738403 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.280 local terms energy: -168.968790 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -582.922659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082796 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.000 local terms energy: -164.115687 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -565.996146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073338 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.004 local terms energy: -159.932495 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.775 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -559.133810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330758 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.001 local terms energy: -156.739887 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -526.629675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.629675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.120889 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -142.071 Base-Backbone interact. energy: 1.082 local terms energy: -150.199581 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -40.865 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -507.867118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.867118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234929 (E_RNA) where: Base-Base interactions energy: -369.245 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.094 local terms energy: -140.110996 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -472.869461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.869461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.021998 (E_RNA) where: Base-Base interactions energy: -350.457 where: short stacking energy: -128.927 Base-Backbone interact. energy: 1.349 local terms energy: -128.832077 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -448.390102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.042895 (E_RNA) where: Base-Base interactions energy: -323.646 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.363 local terms energy: -127.273981 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -473.122700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.122700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264817 (E_RNA) where: Base-Base interactions energy: -354.599 where: short stacking energy: -130.145 Base-Backbone interact. energy: 3.112 local terms energy: -124.777581 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -382.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.561771 (E_RNA) where: Base-Base interactions energy: -277.302 where: short stacking energy: -98.826 Base-Backbone interact. energy: 1.751 local terms energy: -113.058017 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -574.444786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.444786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.706911 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.000 local terms energy: -159.966553 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.915 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -574.745249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.842106 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.001 local terms energy: -160.950228 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -571.697462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.697462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251272 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.110025 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -522.771354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.771354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.320175 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.435 local terms energy: -145.802636 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -42.477 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -558.019296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338366 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.001 local terms energy: -147.163939 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.634 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -533.845205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.845205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477627 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -145.228 Base-Backbone interact. energy: 0.419 local terms energy: -145.930856 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -476.801121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.801121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.358617 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -126.278 Base-Backbone interact. energy: 2.896 local terms energy: -131.966684 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -483.843609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.843609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242306 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -123.037 Base-Backbone interact. energy: -1.226 local terms energy: -129.599194 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -435.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.211874 (E_RNA) where: Base-Base interactions energy: -308.138 where: short stacking energy: -124.118 Base-Backbone interact. energy: -1.654 local terms energy: -132.419765 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -388.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463543 (E_RNA) where: Base-Base interactions energy: -281.552 where: short stacking energy: -99.770 Base-Backbone interact. energy: 0.541 local terms energy: -110.935635 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -575.614938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699855 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.001 local terms energy: -164.641823 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.017 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -575.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830152 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.157 local terms energy: -167.252385 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -566.751267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229950 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.002 local terms energy: -160.266722 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -533.126314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375679 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -143.888 Base-Backbone interact. energy: 3.619 local terms energy: -149.061174 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -43.674 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -558.975564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.975564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274837 (E_RNA) where: Base-Base interactions energy: -406.974 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.412 local terms energy: -151.888854 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.025 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: 158 Temperature: 1.150000 Total energy: -496.540988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.540988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.094709 (E_RNA) where: Base-Base interactions energy: -361.322 where: short stacking energy: -130.071 Base-Backbone interact. energy: 0.257 local terms energy: -136.030552 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.411 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -475.056590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.943467 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -128.372 Base-Backbone interact. energy: 3.067 local terms energy: -124.653041 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -452.668096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.668096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.242228 (E_RNA) where: Base-Base interactions energy: -339.023 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.149 local terms energy: -116.856805 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -493.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.094261 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.863 local terms energy: -134.252840 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -383.398501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.651412 (E_RNA) where: Base-Base interactions energy: -286.322 where: short stacking energy: -108.504 Base-Backbone interact. energy: 0.022 local terms energy: -106.351203 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -577.605042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837635 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.163 local terms energy: -163.329669 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -574.770768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994282 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.001 local terms energy: -160.590050 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -574.286799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599541 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.002 local terms energy: -156.387256 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.873 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -561.643871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852854 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.000 local terms energy: -156.242089 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -50.148 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -514.272516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642737 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -139.863 Base-Backbone interact. energy: 0.446 local terms energy: -133.943412 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -500.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433464 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -126.175 Base-Backbone interact. energy: -1.480 local terms energy: -139.784917 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -493.846246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257966 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.091 local terms energy: -120.621701 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -9.750 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -526.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556438 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.901279 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -43.113 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -458.221729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.221729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.509213 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -119.631 Base-Backbone interact. energy: -1.277 local terms energy: -121.210023 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -365.670195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.670195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.394048 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -96.546 Base-Backbone interact. energy: 0.655 local terms energy: -119.269799 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 13.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -587.319638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736528 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.001 local terms energy: -167.574515 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -573.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646503 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.001 local terms energy: -170.702393 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -562.494008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795281 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.002 local terms energy: -168.273409 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.938 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -559.286707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067929 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.007 local terms energy: -148.335085 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -523.772669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.772669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.030719 (E_RNA) where: Base-Base interactions energy: -384.171 where: short stacking energy: -137.581 Base-Backbone interact. energy: -0.098 local terms energy: -139.762216 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -489.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916905 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -123.833 Base-Backbone interact. energy: 1.824 local terms energy: -130.202030 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -538.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.101126 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.001 local terms energy: -148.134077 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -490.982154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894444 (E_RNA) where: Base-Base interactions energy: -362.660 where: short stacking energy: -128.539 Base-Backbone interact. energy: 0.090 local terms energy: -131.324202 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -40.339 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -474.610043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.610043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.461003 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -128.742 Base-Backbone interact. energy: 2.753 local terms energy: -124.263846 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -336.343513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.343513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.333551 (E_RNA) where: Base-Base interactions energy: -240.477 where: short stacking energy: -102.141 Base-Backbone interact. energy: 3.571 local terms energy: -110.765440 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.968583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159027 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.003 local terms energy: -166.460099 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -577.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519971 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.002 local terms energy: -164.750373 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.214 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -571.712143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003594 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.000 local terms energy: -168.511700 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -557.915131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006136 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.324666 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -521.992341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200052 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.052 local terms energy: -137.460384 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.985 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -558.014315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576119 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.224487 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.831 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -480.544473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.544473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709188 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -126.632 Base-Backbone interact. energy: 1.022 local terms energy: -141.624585 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -494.765034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750050 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -127.836 Base-Backbone interact. energy: 0.203 local terms energy: -140.683844 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.985 (S_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: 161 Temperature: 1.300000 Total energy: -461.675160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.675160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.079512 (E_RNA) where: Base-Base interactions energy: -348.523 where: short stacking energy: -118.055 Base-Backbone interact. energy: 2.270 local terms energy: -118.340670 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -329.342793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.342793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.642512 (E_RNA) where: Base-Base interactions energy: -252.882 where: short stacking energy: -98.065 Base-Backbone interact. energy: 1.523 local terms energy: -95.147590 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 14.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -582.098506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273885 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.000 local terms energy: -159.818349 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.273 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -570.135210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446138 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.177 local terms energy: -165.080451 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.246 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -559.538783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942931 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.010 local terms energy: -149.580867 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.518 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -563.731770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523085 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.002 local terms energy: -163.422147 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -557.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257142 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.157 local terms energy: -157.611879 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -52.468 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -527.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.064585 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -145.318 Base-Backbone interact. energy: 0.027 local terms energy: -139.298911 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -42.091 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -495.449433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.449433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019846 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -134.318 Base-Backbone interact. energy: 0.147 local terms energy: -125.190706 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -481.402925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.402925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080686 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.359 local terms energy: -132.050621 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 2.678 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -467.444044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400156 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -128.129 Base-Backbone interact. energy: 0.383 local terms energy: -119.218925 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -34.076 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -335.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184567 (E_RNA) where: Base-Base interactions energy: -234.560 where: short stacking energy: -77.083 Base-Backbone interact. energy: 0.629 local terms energy: -107.259959 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -584.521721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.521721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630156 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.001 local terms energy: -160.631898 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.057 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -571.351844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.351844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433748 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.005 local terms energy: -159.179946 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -558.522653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922074 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.001 local terms energy: -150.709072 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.618 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -560.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982239 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.002 local terms energy: -162.831551 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -561.668832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854491 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.123 local terms energy: -152.616493 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -500.762648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.762648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.284032 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -131.986 Base-Backbone interact. energy: 0.332 local terms energy: -142.296571 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -511.135295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173323 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -138.012 Base-Backbone interact. energy: 0.611 local terms energy: -136.210195 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -487.249897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.249897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668249 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -123.032 Base-Backbone interact. energy: 0.482 local terms energy: -133.349222 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -461.667768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.484069 (E_RNA) where: Base-Base interactions energy: -344.446 where: short stacking energy: -136.641 Base-Backbone interact. energy: 1.978 local terms energy: -120.442420 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -337.247250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.247250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.571729 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -70.889 Base-Backbone interact. energy: -1.797 local terms energy: -105.057849 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -585.826755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946584 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.012 local terms energy: -165.349386 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -568.704999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982582 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.001 local terms energy: -157.493737 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.278 (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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -566.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878364 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.000 local terms energy: -163.799725 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -565.057553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243735 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.008 local terms energy: -158.660506 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.366 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.433394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.433394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807469 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.489 local terms energy: -147.826186 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.908 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -500.717698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.717698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787466 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.030 local terms energy: -142.239612 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 2.070 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -503.232806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.232806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.173891 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -134.571 Base-Backbone interact. energy: 1.908 local terms energy: -140.409462 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -43.253 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: 164 Temperature: 1.250000 Total energy: -501.290648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629765 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.092 local terms energy: -128.847184 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -40.381 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -474.800670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.800670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.825508 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -134.336 Base-Backbone interact. energy: 3.961 local terms energy: -112.487858 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -292.883040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.883040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.857362 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -75.402 Base-Backbone interact. energy: 1.095 local terms energy: -103.392400 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 11.974 (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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -578.262067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405624 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.156 local terms energy: -166.003186 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -566.868943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632673 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.005 local terms energy: -160.191819 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -51.847 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -574.457636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935971 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.008 local terms energy: -163.291841 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -49.973 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: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -553.822617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377928 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.002 local terms energy: -153.042047 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.266 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -551.496472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743342 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.002 local terms energy: -149.803723 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -488.719212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465453 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -129.529 Base-Backbone interact. energy: 2.664 local terms energy: -124.947991 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -40.021 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -498.588667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490194 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.369 local terms energy: -139.073212 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -511.759619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.759619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855765 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -139.674 Base-Backbone interact. energy: 0.445 local terms energy: -133.598493 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -487.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.345008 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -134.934 Base-Backbone interact. energy: 1.831 local terms energy: -129.744653 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -309.128349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.128349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.647710 (E_RNA) where: Base-Base interactions energy: -234.103 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.371 local terms energy: -88.173432 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 13.519 (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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -582.484574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679692 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.240 local terms energy: -165.850506 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.510 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -566.341005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688303 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.002 local terms energy: -164.310079 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.347 (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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -567.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692017 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -156.143681 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -556.930002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.930002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123308 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.021 local terms energy: -162.192795 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -46.806 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -550.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061230 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.001 local terms energy: -156.715358 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -481.213106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.203127 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -128.066 Base-Backbone interact. energy: 2.976 local terms energy: -120.429874 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -523.283047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.283047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743308 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.002 local terms energy: -144.688115 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -486.451510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572486 (E_RNA) where: Base-Base interactions energy: -367.342 where: short stacking energy: -129.192 Base-Backbone interact. energy: 0.129 local terms energy: -120.359819 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -473.656594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.761871 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.028 local terms energy: -116.357535 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -361.539554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.707412 (E_RNA) where: Base-Base interactions energy: -274.903 where: short stacking energy: -97.870 Base-Backbone interact. energy: 1.596 local terms energy: -93.400973 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 5.168 (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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -590.347446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660511 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.168 local terms energy: -167.454610 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.257 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: 167 Temperature: 0.950000 Total energy: -574.836447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261559 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.002 local terms energy: -162.536125 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -557.933178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015641 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.009 local terms energy: -154.224188 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -553.088821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217534 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.003 local terms energy: -147.936321 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -560.777423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.777423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966815 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.002 local terms energy: -157.598843 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.642 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -518.375980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600389 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -143.105 Base-Backbone interact. energy: 0.036 local terms energy: -145.676071 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -511.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.543664 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -135.951 Base-Backbone interact. energy: 0.367 local terms energy: -135.147193 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -494.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842319 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -138.691 Base-Backbone interact. energy: 0.391 local terms energy: -123.151251 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -466.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061765 (E_RNA) where: Base-Base interactions energy: -344.597 where: short stacking energy: -123.227 Base-Backbone interact. energy: 0.879 local terms energy: -123.343423 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -32.344 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -367.824127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.824127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.624036 (E_RNA) where: Base-Base interactions energy: -273.913 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.567 local terms energy: -100.143507 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -20.590 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -587.952545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088385 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.002 local terms energy: -164.774444 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -568.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085999 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.177 local terms energy: -161.191866 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -50.073 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: 168 Temperature: 1.000000 Total energy: -568.588365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899519 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.748687 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -566.825693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.825693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090288 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.000 local terms energy: -152.206253 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -551.126397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510412 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.003 local terms energy: -144.726150 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -523.681698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.681698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.814122 (E_RNA) where: Base-Base interactions energy: -381.667 where: short stacking energy: -143.059 Base-Backbone interact. energy: 0.223 local terms energy: -143.370246 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -511.686608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.419618 (E_RNA) where: Base-Base interactions energy: -367.395 where: short stacking energy: -133.891 Base-Backbone interact. energy: -1.044 local terms energy: -144.980510 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -39.792 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -483.503913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.765714 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -123.155 Base-Backbone interact. energy: -0.156 local terms energy: -128.218064 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -473.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370259 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -131.888 Base-Backbone interact. energy: 0.376 local terms energy: -114.678118 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.647 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -368.067731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.067731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988948 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -88.364 Base-Backbone interact. energy: -0.568 local terms energy: -101.310305 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 8.921 (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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -585.117545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313883 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.000 local terms energy: -166.612925 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.432 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -572.675570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.675570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785063 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.043 local terms energy: -160.730355 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -566.717261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.020277 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.685246 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -570.754608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034466 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.407 local terms energy: -164.235393 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -550.008511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078544 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.240 local terms energy: -145.472082 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.272 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -484.319184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.190348 (E_RNA) where: Base-Base interactions energy: -346.785 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.848 local terms energy: -137.558041 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -526.378136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.378136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.794281 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.016 local terms energy: -143.982045 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -42.621 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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -478.317637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.704178 (E_RNA) where: Base-Base interactions energy: -362.345 where: short stacking energy: -133.903 Base-Backbone interact. energy: 1.814 local terms energy: -118.173250 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -487.431086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941188 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.016 local terms energy: -121.317502 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -366.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.014701 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -97.403 Base-Backbone interact. energy: 0.500 local terms energy: -108.477406 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -26.502 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -581.508205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854086 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -155.178 Base-Backbone interact. energy: 0.116 local terms energy: -167.651867 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -576.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916896 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.005 local terms energy: -168.574048 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -561.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586100 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.002 local terms energy: -157.601381 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.927 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: 170 Temperature: 1.050000 Total energy: -550.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566996 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.042 local terms energy: -148.627724 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.405 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -556.022255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405479 (E_RNA) where: Base-Base interactions energy: -400.699 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.003 local terms energy: -155.702909 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -491.027530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.418768 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -132.316 Base-Backbone interact. energy: -1.542 local terms energy: -133.801930 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -38.275 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -526.983488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878444 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.029 local terms energy: -139.727704 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -488.354264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.354264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.702536 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.288 local terms energy: -117.825369 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -485.119392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.119392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.668633 (E_RNA) where: Base-Base interactions energy: -358.942 where: short stacking energy: -134.707 Base-Backbone interact. energy: 1.751 local terms energy: -128.477801 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -356.056413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.056413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.630698 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.299 local terms energy: -108.210726 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -583.357120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721946 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.005 local terms energy: -162.186201 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -569.860032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043675 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.001 local terms energy: -157.441359 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -562.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050640 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.008 local terms energy: -154.111450 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -567.668786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853434 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.001 local terms energy: -158.928280 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -547.806789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230211 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.012 local terms energy: -140.649554 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -529.846145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.075784 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.081 local terms energy: -137.870623 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.436 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -500.765096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.765096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992086 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -137.273 Base-Backbone interact. energy: 4.376 local terms energy: -131.372748 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 3.227 (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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -497.944777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194103 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -130.408 Base-Backbone interact. energy: 0.088 local terms energy: -139.167273 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -476.373660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.373660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.087368 (E_RNA) where: Base-Base interactions energy: -349.153 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.011 local terms energy: -130.500140 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -330.476058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.476058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.192459 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.683 local terms energy: -99.130669 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -578.357868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700355 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -159.715374 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -570.718553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082378 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.001 local terms energy: -161.558045 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.364 (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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -566.913292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461292 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.001 local terms energy: -157.966366 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.757 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -561.345353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748270 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.042 local terms energy: -154.120712 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -530.443710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.020410 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.369 local terms energy: -142.242062 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -41.446 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -546.665867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273215 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.128 local terms energy: -148.290769 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -52.179 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -490.592824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096201 (E_RNA) where: Base-Base interactions energy: -351.486 where: short stacking energy: -128.638 Base-Backbone interact. energy: -1.420 local terms energy: -140.997919 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -476.572638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.572638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162918 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -121.659 Base-Backbone interact. energy: 1.386 local terms energy: -131.876280 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -489.719750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.719750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303973 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.205 local terms energy: -123.213509 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -328.498012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.338819 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -95.344 Base-Backbone interact. energy: 1.373 local terms energy: -97.770761 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -575.270563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613785 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.003 local terms energy: -158.499654 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -584.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388703 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.002 local terms energy: -169.228233 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -576.415845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.652674 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.001 local terms energy: -164.020402 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.762 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -555.229594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433448 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.001 local terms energy: -161.450035 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -522.388921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.388921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.235579 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -135.175 Base-Backbone interact. energy: 0.038 local terms energy: -148.342275 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -554.891099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363726 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.004 local terms energy: -146.457512 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -498.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400710 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -134.964 Base-Backbone interact. energy: 0.877 local terms energy: -135.751560 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.296054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.296054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.290350 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.008 local terms energy: -137.861964 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -472.772614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.772614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.184030 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.376 local terms energy: -119.670345 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -382.745408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.745408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212285 (E_RNA) where: Base-Base interactions energy: -287.180 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.770 local terms energy: -100.262301 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -581.879880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973597 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.041 local terms energy: -167.538518 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -577.713018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869365 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.002 local terms energy: -158.713978 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -50.691 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -570.838464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358687 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.001 local terms energy: -166.120317 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -561.966549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468813 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.007 local terms energy: -162.970447 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -49.606 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -535.442812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.442812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981873 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.025 local terms energy: -142.709884 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -530.093775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426581 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.123 local terms energy: -138.307304 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -41.810 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -504.045244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395617 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.011 local terms energy: -131.590364 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -502.726771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234975 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -135.883 Base-Backbone interact. energy: 3.170 local terms energy: -143.024347 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -468.082878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.082878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527954 (E_RNA) where: Base-Base interactions energy: -346.668 where: short stacking energy: -127.124 Base-Backbone interact. energy: 2.584 local terms energy: -125.444702 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.833 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -386.629195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.089567 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -108.626 Base-Backbone interact. energy: 1.187 local terms energy: -105.038133 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -583.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678189 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.005 local terms energy: -175.604822 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -571.542787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722834 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.122 local terms energy: -161.130762 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -563.024592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587823 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.823726 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -564.546066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.950550 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.123 local terms energy: -165.043466 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.255 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: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -533.571265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755542 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.065 local terms energy: -144.982283 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -46.865 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -525.530519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.530519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.057620 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.202 local terms energy: -137.429782 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -41.080 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -517.269614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.269614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.747067 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -141.582 Base-Backbone interact. energy: 0.331 local terms energy: -140.984468 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -489.137667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105873 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -141.069 Base-Backbone interact. energy: -1.287 local terms energy: -123.441908 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -463.618856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.200924 (E_RNA) where: Base-Base interactions energy: -348.503 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.069 local terms energy: -119.628864 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -386.259981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.586419 (E_RNA) where: Base-Base interactions energy: -291.284 where: short stacking energy: -106.852 Base-Backbone interact. energy: 2.047 local terms energy: -103.348753 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 6.326 (S_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: 176 Temperature: 0.900000 Total energy: -583.356428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610465 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.002 local terms energy: -170.048602 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -576.844983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075243 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.003 local terms energy: -164.126115 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -559.542638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970480 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.001 local terms energy: -152.926783 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.300 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -561.608384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143550 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.002 local terms energy: -151.448655 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.974 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -539.017628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864392 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.012 local terms energy: -152.306971 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -521.752944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.752944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.740620 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.083 local terms energy: -149.418890 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -45.111 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -500.570496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.570496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.134702 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.012 local terms energy: -129.189984 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -475.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.276258 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -133.666 Base-Backbone interact. energy: -1.391 local terms energy: -131.362496 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -396.854124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.854124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.590012 (E_RNA) where: Base-Base interactions energy: -296.755 where: short stacking energy: -98.311 Base-Backbone interact. energy: -1.399 local terms energy: -109.436432 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -440.415113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.415113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.664906 (E_RNA) where: Base-Base interactions energy: -328.619 where: short stacking energy: -124.877 Base-Backbone interact. energy: 1.465 local terms energy: -115.511535 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -588.932288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369277 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.294 local terms energy: -171.623983 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -574.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862170 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.041 local terms energy: -162.252565 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -565.036718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118658 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.575 local terms energy: -164.522755 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -559.481594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620223 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.897807 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -536.104850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.104850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356277 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.140 local terms energy: -143.828108 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -499.462520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.462520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027450 (E_RNA) where: Base-Base interactions energy: -363.528 where: short stacking energy: -131.811 Base-Backbone interact. energy: 0.487 local terms energy: -136.986667 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -511.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572044 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.593 local terms energy: -143.028710 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -492.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.257451 (E_RNA) where: Base-Base interactions energy: -364.649 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.199 local terms energy: -128.409730 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -387.066200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.066200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307193 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -107.779 Base-Backbone interact. energy: 2.979 local terms energy: -100.134969 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 7.241 (S_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: 177 Temperature: 1.350000 Total energy: -423.081490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.081490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.316935 (E_RNA) where: Base-Base interactions energy: -312.143 where: short stacking energy: -116.966 Base-Backbone interact. energy: 0.034 local terms energy: -115.207874 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -580.652082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.925779 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.001 local terms energy: -165.417935 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -578.740471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876063 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.002 local terms energy: -161.175504 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -564.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651864 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.000 local terms energy: -157.285465 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -558.643554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838015 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.149 local terms energy: -156.229414 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -530.955339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.955339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.256729 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -148.239 Base-Backbone interact. energy: 1.958 local terms energy: -139.589511 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -42.332 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -501.968339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.968339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348940 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.059 local terms energy: -131.107506 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -498.008378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693477 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -133.176 Base-Backbone interact. energy: -1.759 local terms energy: -133.125230 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.267 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -514.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069235 (E_RNA) where: Base-Base interactions energy: -378.232 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.405 local terms energy: -136.432321 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.137 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -453.178552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.178552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.411302 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -113.890 Base-Backbone interact. energy: 0.319 local terms energy: -123.650116 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -391.663856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.663856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.837369 (E_RNA) where: Base-Base interactions energy: -291.093 where: short stacking energy: -100.593 Base-Backbone interact. energy: 0.473 local terms energy: -109.217575 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -585.510310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889817 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -160.066 Base-Backbone interact. energy: 1.898 local terms energy: -168.201723 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.846 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -588.827756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899670 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.001 local terms energy: -169.016904 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -564.526241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.526241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880507 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.805854 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -532.176790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837619 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.218 local terms energy: -145.020597 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -560.465433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.645722 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -157.461556 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.563 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -514.224470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445842 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -136.086 Base-Backbone interact. energy: 2.149 local terms energy: -150.774083 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -38.146 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -490.739059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.739059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.208149 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -132.845 Base-Backbone interact. energy: 0.357 local terms energy: -124.361657 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -37.444 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -516.183457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798452 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.043 local terms energy: -140.260055 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -45.721 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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -457.270257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.270257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.896945 (E_RNA) where: Base-Base interactions energy: -333.554 where: short stacking energy: -118.006 Base-Backbone interact. energy: 1.064 local terms energy: -128.406997 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -423.526550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.526550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.282811 (E_RNA) where: Base-Base interactions energy: -307.039 where: short stacking energy: -105.655 Base-Backbone interact. energy: -1.366 local terms energy: -117.878672 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 2.756 (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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -586.147543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475150 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.001 local terms energy: -168.683313 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -578.204738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378315 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.001 local terms energy: -166.195273 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -567.709555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086442 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.001 local terms energy: -151.914326 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -532.251431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513553 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.164 local terms energy: -142.939471 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -43.785 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -554.717671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980796 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.401 local terms energy: -156.774746 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -500.845712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767090 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.840 local terms energy: -135.308472 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -530.074136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.074136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720703 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.036 local terms energy: -150.163493 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -49.173 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -494.947633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288891 (E_RNA) where: Base-Base interactions energy: -369.391 where: short stacking energy: -138.318 Base-Backbone interact. energy: 0.743 local terms energy: -127.641755 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.002 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -464.237766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011423 (E_RNA) where: Base-Base interactions energy: -345.784 where: short stacking energy: -122.422 Base-Backbone interact. energy: 0.553 local terms energy: -120.780510 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -392.068990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.068990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.529337 (E_RNA) where: Base-Base interactions energy: -284.523 where: short stacking energy: -97.489 Base-Backbone interact. energy: -1.437 local terms energy: -115.569570 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -577.533347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779839 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -156.842639 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -568.654451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909201 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.006 local terms energy: -157.475101 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -564.842536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958928 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.002 local terms energy: -154.788212 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.016 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -560.991215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151462 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.001 local terms energy: -156.562921 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -532.163993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832870 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.071 local terms energy: -150.823467 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -547.186253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.234375 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -154.394 Base-Backbone interact. energy: 1.748 local terms energy: -147.251645 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -486.424757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.424757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.288551 (E_RNA) where: Base-Base interactions energy: -353.599 where: short stacking energy: -124.547 Base-Backbone interact. energy: 0.189 local terms energy: -133.878391 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.537 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -483.589134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.589134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.995501 (E_RNA) where: Base-Base interactions energy: -350.925 where: short stacking energy: -127.047 Base-Backbone interact. energy: -0.520 local terms energy: -132.550560 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -37.855 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -481.756570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.756570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.801260 (E_RNA) where: Base-Base interactions energy: -354.353 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.033 local terms energy: -128.415804 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -413.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.205019 (E_RNA) where: Base-Base interactions energy: -315.554 where: short stacking energy: -113.171 Base-Backbone interact. energy: 0.389 local terms energy: -100.039138 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -581.105068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434804 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.042 local terms energy: -160.587967 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -579.354400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751658 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.001 local terms energy: -166.606701 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -559.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588410 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.165 local terms energy: -160.165316 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.430 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -568.663480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228621 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.000 local terms energy: -154.729356 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -48.856 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -538.018176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.546367 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.207 local terms energy: -153.020915 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.571 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -536.113064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.113064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455518 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.023 local terms energy: -141.863489 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.131 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -489.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.232923 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -128.531 Base-Backbone interact. energy: 2.394 local terms energy: -136.409514 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -479.022933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.022933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.808016 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.633 local terms energy: -138.735388 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 3.785 (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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -427.081206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.081206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.064154 (E_RNA) where: Base-Base interactions energy: -322.888 where: short stacking energy: -116.247 Base-Backbone interact. energy: 1.538 local terms energy: -107.713766 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -464.397682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.270902 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.243 local terms energy: -109.143055 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -577.520963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899507 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.003 local terms energy: -157.330825 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.249 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: 183 Temperature: 0.950000 Total energy: -581.999564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200969 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.002 local terms energy: -162.769877 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -565.786381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061277 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.003 local terms energy: -158.732484 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.293 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -556.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550741 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.128 local terms energy: -152.790448 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -547.373469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740314 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.022 local terms energy: -142.814564 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -535.550276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924947 (E_RNA) where: Base-Base interactions energy: -393.586 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.285 local terms energy: -142.053751 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -50.624 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -504.554836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845670 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.514 local terms energy: -136.233335 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.013 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -484.257939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.257939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836604 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -127.674 Base-Backbone interact. energy: -1.026 local terms energy: -125.287282 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.774 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -427.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.313775 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -109.833 Base-Backbone interact. energy: 1.049 local terms energy: -115.314149 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -468.337396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.337396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.427262 (E_RNA) where: Base-Base interactions energy: -338.838 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.320 local terms energy: -132.269278 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -38.707 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -578.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183941 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.003 local terms energy: -163.689112 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -574.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340082 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.011 local terms energy: -167.907706 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -564.179967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375352 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.004 local terms energy: -150.464796 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -557.825872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180445 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.001 local terms energy: -155.671631 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.922 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -550.656737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804664 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.001 local terms energy: -150.401499 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.458 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -544.825141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059882 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.011 local terms energy: -155.237479 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -492.628860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.628860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.210270 (E_RNA) where: Base-Base interactions energy: -365.302 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.799 local terms energy: -129.109068 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 2.581 (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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -498.478948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.478948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034487 (E_RNA) where: Base-Base interactions energy: -359.323 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.478 local terms energy: -140.233144 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -459.734561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.734561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.878376 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -124.800 Base-Backbone interact. energy: 1.200 local terms energy: -120.730893 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -439.475928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.852053 (E_RNA) where: Base-Base interactions energy: -317.884 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.888 local terms energy: -122.079573 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -579.614471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721897 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.285 local terms energy: -161.194427 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.007 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -569.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527634 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.303 local terms energy: -160.934037 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -562.686038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903534 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.005 local terms energy: -165.952203 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.165 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -568.111398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682644 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.002 local terms energy: -156.550855 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.259 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: 185 Temperature: 1.100000 Total energy: -559.030770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755074 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.000 local terms energy: -159.107635 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -545.345720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713818 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.009 local terms energy: -158.316279 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -509.819339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539573 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.323 local terms energy: -133.223497 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -452.238580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.238580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043109 (E_RNA) where: Base-Base interactions energy: -337.593 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.164 local terms energy: -116.285754 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -479.879564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.706893 (E_RNA) where: Base-Base interactions energy: -357.575 where: short stacking energy: -124.119 Base-Backbone interact. energy: 1.624 local terms energy: -125.629711 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -424.584044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.584044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.741724 (E_RNA) where: Base-Base interactions energy: -326.087 where: short stacking energy: -120.807 Base-Backbone interact. energy: 1.128 local terms energy: -102.782645 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -583.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615233 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -159.088 Base-Backbone interact. energy: 0.398 local terms energy: -163.475516 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -576.935726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047791 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.000 local terms energy: -161.532713 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.688 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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -566.360314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530077 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.033 local terms energy: -163.481979 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -562.734061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036108 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.003 local terms energy: -164.656700 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -555.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827238 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.134 local terms energy: -155.234253 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -545.396097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.887519 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.005 local terms energy: -145.293263 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -489.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.080103 (E_RNA) where: Base-Base interactions energy: -355.964 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.444 local terms energy: -134.672048 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -453.924555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.924555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.997071 (E_RNA) where: Base-Base interactions energy: -330.331 where: short stacking energy: -121.355 Base-Backbone interact. energy: 1.798 local terms energy: -128.624132 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -476.829151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.829151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692093 (E_RNA) where: Base-Base interactions energy: -356.258 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.510 local terms energy: -122.238167 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -455.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907055 (E_RNA) where: Base-Base interactions energy: -328.812 where: short stacking energy: -117.926 Base-Backbone interact. energy: 0.600 local terms energy: -129.694946 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 2.217 (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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -585.243577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298535 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.043 local terms energy: -166.873099 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -571.298450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160101 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.003 local terms energy: -160.516721 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.844 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -567.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293759 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.003 local terms energy: -158.939709 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -563.870115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.870115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353242 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.029295 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -558.741790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400308 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.003 local terms energy: -156.964306 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -496.848104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.848104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390210 (E_RNA) where: Base-Base interactions energy: -362.131 where: short stacking energy: -128.318 Base-Backbone interact. energy: 0.340 local terms energy: -137.598289 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -539.812606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037826 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.008 local terms energy: -151.200876 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -468.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.454601 (E_RNA) where: Base-Base interactions energy: -338.786 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.831 local terms energy: -130.838121 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -466.336570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.315323 (E_RNA) where: Base-Base interactions energy: -354.642 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.350 local terms energy: -113.806262 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -455.574732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.928844 (E_RNA) where: Base-Base interactions energy: -332.537 where: short stacking energy: -128.346 Base-Backbone interact. energy: 0.617 local terms energy: -127.009296 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -569.583493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619184 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.001 local terms energy: -162.567514 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -579.030772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235951 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.138 local terms energy: -162.308065 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -565.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953150 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.802609 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -557.027762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.027762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579892 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.041 local terms energy: -164.526094 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -556.003764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.178704 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.006 local terms energy: -149.481690 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -489.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620828 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.753 local terms energy: -124.741172 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -539.642062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.954004 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.019 local terms energy: -151.230066 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -475.759982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.759982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.719004 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.401 local terms energy: -133.647085 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -474.907494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.907494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.463579 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.269 local terms energy: -120.095435 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -455.905319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.905319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.472481 (E_RNA) where: Base-Base interactions energy: -345.719 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.396 local terms energy: -115.627264 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -576.065326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178048 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.003 local terms energy: -153.438611 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -568.471135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.471135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612553 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.001 local terms energy: -156.589313 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.641 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: 189 Temperature: 1.000000 Total energy: -569.091349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314956 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.001 local terms energy: -156.202908 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -558.463910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098286 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.220 local terms energy: -155.904206 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -550.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762698 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -148.984 Base-Backbone interact. energy: 0.332 local terms energy: -146.820152 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -543.296705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679698 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.633 local terms energy: -151.065010 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -485.248640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.248640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.553529 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -127.769 Base-Backbone interact. energy: 0.192 local terms energy: -131.974047 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -480.825502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.825502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.047516 (E_RNA) where: Base-Base interactions energy: -351.943 where: short stacking energy: -121.389 Base-Backbone interact. energy: 0.990 local terms energy: -132.093824 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -464.449279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.328318 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.201 local terms energy: -122.484526 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -36.079 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -456.295026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.295026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260370 (E_RNA) where: Base-Base interactions energy: -350.197 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.298 local terms energy: -106.764640 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -580.392415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601718 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.002 local terms energy: -156.050306 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -579.563731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935518 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.290 local terms energy: -163.752960 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -559.692779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.692779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384867 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.001 local terms energy: -158.605588 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -562.740295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773682 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.002 local terms energy: -156.755567 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -547.914162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.914162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175492 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.002 local terms energy: -155.727530 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -558.000337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.698826 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.003 local terms energy: -151.276987 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.066 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -495.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293074 (E_RNA) where: Base-Base interactions energy: -356.930 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.822 local terms energy: -139.540628 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -463.549374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.549374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.519771 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -113.566 Base-Backbone interact. energy: 2.190 local terms energy: -139.767515 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -460.093665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.093665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.851525 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -121.513 Base-Backbone interact. energy: 0.586 local terms energy: -122.271390 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -448.269105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.116385 (E_RNA) where: Base-Base interactions energy: -331.688 where: short stacking energy: -122.244 Base-Backbone interact. energy: 1.174 local terms energy: -119.256738 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -572.591412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.591412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824561 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.001 local terms energy: -156.092874 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -580.293344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658895 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.000 local terms energy: -165.322373 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -551.055385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311193 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.002 local terms energy: -155.090005 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -49.586 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: 191 Temperature: 1.050000 Total energy: -566.849140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231694 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.001 local terms energy: -170.709329 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.199 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -547.483377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178333 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -151.852 Base-Backbone interact. energy: 0.799 local terms energy: -152.015278 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.260 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -545.013798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191312 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.019 local terms energy: -155.357987 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -50.475 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -486.888492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.821184 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.772 local terms energy: -130.557429 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -471.398174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.398174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.495310 (E_RNA) where: Base-Base interactions energy: -334.534 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.421 local terms energy: -138.540587 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -465.087524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.087524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331871 (E_RNA) where: Base-Base interactions energy: -332.853 where: short stacking energy: -126.715 Base-Backbone interact. energy: 1.749 local terms energy: -137.227970 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -458.572620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.572620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901990 (E_RNA) where: Base-Base interactions energy: -337.669 where: short stacking energy: -125.091 Base-Backbone interact. energy: 0.703 local terms energy: -124.147337 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -577.346125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.346125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912842 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.518902 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -578.899673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948969 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.000 local terms energy: -161.745271 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.944 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: 192 Temperature: 1.000000 Total energy: -553.577957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.577957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195138 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.002 local terms energy: -151.319720 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.617 (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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -561.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490872 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.001 local terms energy: -155.603585 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -563.365488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713952 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.000 local terms energy: -160.996916 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -546.928137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520568 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.174 local terms energy: -153.346338 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -46.679 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -480.948566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.948566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567775 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -126.936 Base-Backbone interact. energy: 0.961 local terms energy: -130.914789 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -33.259 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -471.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.409914 (E_RNA) where: Base-Base interactions energy: -349.314 where: short stacking energy: -119.866 Base-Backbone interact. energy: 0.848 local terms energy: -123.943905 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -474.784367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912527 (E_RNA) where: Base-Base interactions energy: -350.252 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.658 local terms energy: -126.002716 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -469.431917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.431917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.085150 (E_RNA) where: Base-Base interactions energy: -354.713 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.096 local terms energy: -116.336741 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -570.663186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109120 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.000 local terms energy: -162.450176 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -579.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804009 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.002 local terms energy: -165.366919 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.367 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -559.295813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516233 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.047 local terms energy: -153.160652 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -565.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595781 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.124 local terms energy: -153.725260 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -52.155 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -545.620524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383623 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.592 local terms energy: -143.798551 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -540.181453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.804327 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.581 local terms energy: -138.211709 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -45.404 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -484.561519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.561519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.135130 (E_RNA) where: Base-Base interactions energy: -357.471 where: short stacking energy: -132.924 Base-Backbone interact. energy: -0.060 local terms energy: -128.604146 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -40.625 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -489.245242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.401559 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -130.205 Base-Backbone interact. energy: -1.504 local terms energy: -121.053373 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.418 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -468.813162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.366365 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -128.463 Base-Backbone interact. energy: 6.078 local terms energy: -128.585791 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -468.533538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.533538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.432461 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -137.249 Base-Backbone interact. energy: 0.285 local terms energy: -132.649827 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -580.305609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733008 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -165.456 Base-Backbone interact. energy: 0.609 local terms energy: -155.908788 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.369 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: 194 Temperature: 0.950000 Total energy: -564.019927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398529 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.004 local terms energy: -157.697214 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -46.960 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -566.099980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163880 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.003 local terms energy: -155.184209 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.189 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -552.697316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931902 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.001 local terms energy: -148.516691 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.623 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -556.852679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056128 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.006 local terms energy: -155.163923 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -50.387 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -531.306374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.884645 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.159 local terms energy: -147.334647 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -495.531017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966907 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -131.800 Base-Backbone interact. energy: -0.734 local terms energy: -138.880477 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -484.052405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788930 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -124.132 Base-Backbone interact. energy: -3.441 local terms energy: -129.715945 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -476.664151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.241342 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.091 local terms energy: -119.214612 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -465.961901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.961901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.058768 (E_RNA) where: Base-Base interactions energy: -333.286 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.783 local terms energy: -135.989887 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -588.504656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580289 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -164.868608 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -570.183685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441108 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.126 local terms energy: -164.557650 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.838 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -565.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700537 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.157 local terms energy: -155.326524 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -563.174899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407574 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.001 local terms energy: -163.035072 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.965 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -550.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754466 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.002 local terms energy: -149.906125 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -550.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.458624 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.765 local terms energy: -148.797390 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -499.294093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724734 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -142.251 Base-Backbone interact. energy: -1.015 local terms energy: -125.339016 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.740 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -494.682619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.682619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.048788 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.118 local terms energy: -123.133287 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -39.115 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -452.072276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.072276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.424230 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -115.544 Base-Backbone interact. energy: 0.465 local terms energy: -124.235662 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -456.028138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.028138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.522096 (E_RNA) where: Base-Base interactions energy: -324.368 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.161 local terms energy: -133.992504 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -33.774 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -585.057796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330880 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -163.415738 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -567.969720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330437 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.014 local terms energy: -163.917479 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -570.818479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187204 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.213 local terms energy: -152.308023 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -561.359135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.436757 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.001 local terms energy: -163.796246 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.009 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -558.562338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847484 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.022 local terms energy: -151.625567 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -547.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636004 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.169 local terms energy: -148.337219 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -49.967 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -496.701314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.701314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031021 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -136.445 Base-Backbone interact. energy: 4.525 local terms energy: -131.401859 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -519.469818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.469818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394200 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -140.966 Base-Backbone interact. energy: 0.314 local terms energy: -146.815365 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -40.797 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -462.078134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.078134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.914655 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -126.055 Base-Backbone interact. energy: 0.330 local terms energy: -122.837715 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -451.884254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.884254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586446 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -126.658 Base-Backbone interact. energy: -2.218 local terms energy: -124.225915 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -37.782 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -581.650287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149475 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.126 local terms energy: -168.986759 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -568.833549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.833549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241157 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -160.090 Base-Backbone interact. energy: 1.110 local terms energy: -161.384426 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -563.507648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.507648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675778 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.001 local terms energy: -168.407753 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -48.705 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -560.630012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987348 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.007 local terms energy: -155.996510 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -549.124429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038608 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.789 local terms energy: -153.136887 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -549.958063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251755 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.010 local terms energy: -153.929916 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.005 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -494.603498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.165141 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.252 local terms energy: -141.453355 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -488.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217529 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -136.251 Base-Backbone interact. energy: 2.213 local terms energy: -132.933885 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -464.261576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.261576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.207764 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -118.084 Base-Backbone interact. energy: 0.051 local terms energy: -129.345887 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -35.843 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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -468.623875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777077 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -121.874 Base-Backbone interact. energy: -1.156 local terms energy: -119.684976 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -38.086 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -578.144948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329404 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.003 local terms energy: -165.164159 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.944 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -575.423552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688510 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.011 local terms energy: -155.768229 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -574.689917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028269 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.000 local terms energy: -160.139672 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.280 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.151620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469962 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.003 local terms energy: -150.652589 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -47.402 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -552.486116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932209 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.004 local terms energy: -156.971677 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -542.687721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089181 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -151.446 Base-Backbone interact. energy: 1.028 local terms energy: -152.363066 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.356 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -502.858754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.858754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722555 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -132.889 Base-Backbone interact. energy: 0.428 local terms energy: -138.555896 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.496 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -497.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.199592 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.084 local terms energy: -117.258566 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -39.426 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -474.850573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.850573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.767283 (E_RNA) where: Base-Base interactions energy: -356.192 where: short stacking energy: -129.175 Base-Backbone interact. energy: 0.818 local terms energy: -123.392765 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -475.590484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.590484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438178 (E_RNA) where: Base-Base interactions energy: -352.573 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.108 local terms energy: -124.757077 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -589.966754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280724 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.001 local terms energy: -159.380402 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -577.676169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794185 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.042 local terms energy: -159.712082 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -562.690952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.987011 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.001 local terms energy: -156.684844 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.755 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -561.934255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.934255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159417 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.583 local terms energy: -151.592050 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -551.050599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.560882 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -150.978 Base-Backbone interact. energy: 0.117 local terms energy: -151.777353 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -544.780921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179554 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.050 local terms energy: -151.470958 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -499.881219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.881219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742100 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -133.645 Base-Backbone interact. energy: 1.011 local terms energy: -142.133737 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -473.273504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218992 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -128.843 Base-Backbone interact. energy: 0.846 local terms energy: -126.977118 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -480.813460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.813460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.356591 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -132.381 Base-Backbone interact. energy: 5.863 local terms energy: -127.840915 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -459.447217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.447217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.544863 (E_RNA) where: Base-Base interactions energy: -355.453 where: short stacking energy: -131.541 Base-Backbone interact. energy: 1.270 local terms energy: -107.361267 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -593.255301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449559 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.000 local terms energy: -173.173325 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -572.666641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872627 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.001 local terms energy: -164.519364 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.279 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -560.674166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122993 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.017 local terms energy: -155.895902 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -568.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677519 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.001 local terms energy: -154.191756 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -545.910588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.121739 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -149.910 Base-Backbone interact. energy: 0.367 local terms energy: -145.750819 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.184512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661730 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.001 local terms energy: -145.558135 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.281 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -494.704358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614021 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -138.975 Base-Backbone interact. energy: 2.502 local terms energy: -137.551599 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -488.762815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.541321 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -125.208 Base-Backbone interact. energy: -1.204 local terms energy: -134.218078 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -37.530 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: 200 Temperature: 1.300000 Total energy: -475.793004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.793004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147443 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -133.524 Base-Backbone interact. energy: 0.738 local terms energy: -135.228194 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -463.947756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.947756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.664705 (E_RNA) where: Base-Base interactions energy: -342.370 where: short stacking energy: -127.801 Base-Backbone interact. energy: 1.738 local terms energy: -125.033086 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -583.116892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589630 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.001 local terms energy: -170.168268 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -52.385 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -577.366241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722100 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.002 local terms energy: -166.433021 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -564.449880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632295 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.651977 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.547 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -564.706997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.346356 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.003 local terms energy: -161.893985 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.870 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -540.998450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.998450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235639 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.072 local terms energy: -141.332391 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -508.402954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.783812 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.154 local terms energy: -133.441713 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -545.158057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692465 (E_RNA) where: Base-Base interactions energy: -402.781 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.156 local terms energy: -142.755242 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -485.976023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.976023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.674929 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -132.310 Base-Backbone interact. energy: 0.364 local terms energy: -129.616094 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -37.642 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -467.627001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.627001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.768912 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.639 local terms energy: -127.196237 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -456.623480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.623480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.774245 (E_RNA) where: Base-Base interactions energy: -332.386 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.671 local terms energy: -127.717415 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 4.151 (S_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: 202 Temperature: 0.900000 Total energy: -590.506573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691449 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.004 local terms energy: -170.713101 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.373 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: 202 Temperature: 0.950000 Total energy: -576.495312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316590 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.001 local terms energy: -164.116821 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -564.313209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435279 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.043 local terms energy: -150.368261 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.505 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -565.865043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157876 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.004 local terms energy: -160.880746 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.763 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -555.518762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938783 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.004 local terms energy: -147.831733 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -500.981552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.981552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.523682 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.026 local terms energy: -128.316410 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -536.716103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.079981 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.000 local terms energy: -141.142267 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.398 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -500.027447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238912 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -135.450 Base-Backbone interact. energy: -1.856 local terms energy: -135.653361 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -457.482548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.981651 (E_RNA) where: Base-Base interactions energy: -336.040 where: short stacking energy: -128.482 Base-Backbone interact. energy: 0.155 local terms energy: -124.638023 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -444.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.292867 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -120.979 Base-Backbone interact. energy: 2.639 local terms energy: -119.760992 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -36.597 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -584.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442542 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.015 local terms energy: -163.584914 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -571.188235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587819 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.000 local terms energy: -164.336611 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -565.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651007 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.005 local terms energy: -152.881533 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.044 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -573.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386425 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.129 local terms energy: -164.913040 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -540.152615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521693 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.008 local terms energy: -141.225014 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -46.755 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -540.129469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.470839 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.197 local terms energy: -142.261195 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -493.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.245667 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -126.388 Base-Backbone interact. energy: 0.742 local terms energy: -140.342833 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -473.482413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.972488 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -134.173 Base-Backbone interact. energy: 2.888 local terms energy: -125.034252 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -35.152 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -461.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.145419 (E_RNA) where: Base-Base interactions energy: -347.925 where: short stacking energy: -119.525 Base-Backbone interact. energy: 4.017 local terms energy: -118.237140 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -466.092372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.092372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.625375 (E_RNA) where: Base-Base interactions energy: -343.208 where: short stacking energy: -125.757 Base-Backbone interact. energy: 1.358 local terms energy: -125.774964 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -588.084636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122296 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.001 local terms energy: -173.003112 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -578.826558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029904 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.768463 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -52.825 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -572.236530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483471 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.007 local terms energy: -159.978197 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.701 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -559.484935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738846 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.003 local terms energy: -156.493418 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -534.059732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833430 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.041 local terms energy: -135.161055 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -539.247573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348070 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.010 local terms energy: -134.373304 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -482.957816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.957816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769332 (E_RNA) where: Base-Base interactions energy: -352.066 where: short stacking energy: -134.978 Base-Backbone interact. energy: 1.561 local terms energy: -136.264278 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -478.808023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.808023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.338491 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.756 local terms energy: -140.090580 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.709 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -472.512589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.512589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.296921 (E_RNA) where: Base-Base interactions energy: -342.700 where: short stacking energy: -130.026 Base-Backbone interact. energy: 1.825 local terms energy: -134.421395 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -426.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.212042 (E_RNA) where: Base-Base interactions energy: -333.459 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.162 local terms energy: -94.591478 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -583.344397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404935 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.001 local terms energy: -161.244351 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -50.922 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -569.438161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795081 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.004 local terms energy: -160.749060 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.816 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -570.923077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.923077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097939 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.002 local terms energy: -152.869909 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -561.821509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116457 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.157 local terms energy: -159.248701 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.537 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -541.678178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283992 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.002 local terms energy: -151.264504 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -45.930 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -540.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754853 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.002 local terms energy: -141.810359 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -490.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483831 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.836 local terms energy: -135.593529 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -477.181692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.181692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.712224 (E_RNA) where: Base-Base interactions energy: -355.584 where: short stacking energy: -126.448 Base-Backbone interact. energy: 0.602 local terms energy: -126.729980 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -452.543049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661756 (E_RNA) where: Base-Base interactions energy: -324.851 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.598 local terms energy: -129.212740 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -446.743051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.743051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.662254 (E_RNA) where: Base-Base interactions energy: -331.863 where: short stacking energy: -117.092 Base-Backbone interact. energy: 1.375 local terms energy: -119.173895 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -577.924956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365776 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.000 local terms energy: -164.468597 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -572.928313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226892 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.001 local terms energy: -161.112097 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -575.050311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631644 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.242 local terms energy: -160.119028 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -566.651697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886524 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.001 local terms energy: -159.883096 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.234 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -554.068665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182764 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.004 local terms energy: -157.198942 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -540.829788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331921 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.148 local terms energy: -141.946794 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -486.832942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.832942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199395 (E_RNA) where: Base-Base interactions energy: -351.179 where: short stacking energy: -127.541 Base-Backbone interact. energy: 0.810 local terms energy: -137.830620 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.507 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -477.408371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.408371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.972691 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -121.254 Base-Backbone interact. energy: 5.104 local terms energy: -132.003195 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -447.668175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.668175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.847575 (E_RNA) where: Base-Base interactions energy: -324.758 where: short stacking energy: -117.831 Base-Backbone interact. energy: -1.147 local terms energy: -124.941970 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -465.723311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.262923 (E_RNA) where: Base-Base interactions energy: -342.714 where: short stacking energy: -135.326 Base-Backbone interact. energy: 1.062 local terms energy: -125.954106 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -589.244364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288767 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.001 local terms energy: -170.321051 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -51.052 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: 207 Temperature: 0.950000 Total energy: -581.784083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329029 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.000 local terms energy: -167.967866 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -53.168 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -565.836024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322578 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.246852 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -560.349138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823370 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.043 local terms energy: -151.732164 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.339 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -558.869485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002630 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.041 local terms energy: -149.691315 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.422 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -540.605113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043202 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.007 local terms energy: -156.395154 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -494.648939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.018630 (E_RNA) where: Base-Base interactions energy: -349.547 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.135 local terms energy: -146.336634 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.114 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -491.027084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564878 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.261 local terms energy: -134.868106 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -454.708801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391702 (E_RNA) where: Base-Base interactions energy: -338.553 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.356 local terms energy: -119.483388 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -459.919154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.919154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.592540 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.117 local terms energy: -115.349063 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -576.965299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.033420 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.003 local terms energy: -164.386156 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -569.984471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532574 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.001 local terms energy: -162.999091 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -561.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809739 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.005 local terms energy: -164.199458 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -562.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276493 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.158 local terms energy: -159.179052 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -555.467947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946711 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.002 local terms energy: -156.639382 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.892 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -550.514928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028608 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.242 local terms energy: -150.528681 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.330 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: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -507.911467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.911467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.429212 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -136.986 Base-Backbone interact. energy: -1.266 local terms energy: -133.130199 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -494.960530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599457 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -128.639 Base-Backbone interact. energy: 2.725 local terms energy: -143.009045 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -43.310 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -457.427323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.427323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805321 (E_RNA) where: Base-Base interactions energy: -339.963 where: short stacking energy: -128.380 Base-Backbone interact. energy: 3.199 local terms energy: -122.588969 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -463.351139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.351139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.533821 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.131 local terms energy: -133.540200 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -37.033 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -576.846703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475814 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.007 local terms energy: -160.812738 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.795 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -575.424983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760210 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.929640 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -565.224149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539218 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.056 local terms energy: -164.685714 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -553.366465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672159 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -152.362 Base-Backbone interact. energy: 0.002 local terms energy: -152.283460 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.502 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -552.252705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609829 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.360344 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.409072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538558 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.002 local terms energy: -148.613040 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -50.114 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -490.551070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030516 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -140.625 Base-Backbone interact. energy: -1.374 local terms energy: -126.082590 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -495.224363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.224363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530807 (E_RNA) where: Base-Base interactions energy: -364.259 where: short stacking energy: -129.910 Base-Backbone interact. energy: 1.446 local terms energy: -132.718257 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -481.534094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.534094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628839 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -142.675 Base-Backbone interact. energy: 3.051 local terms energy: -125.975796 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -451.294939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.532640 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -124.133 Base-Backbone interact. energy: 4.675 local terms energy: -121.222072 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -575.291677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495626 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -154.632241 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.274 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -583.720891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908324 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.001 local terms energy: -157.030681 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -569.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449881 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.005 local terms energy: -161.030204 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -567.089965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546244 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.003 local terms energy: -152.451221 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -553.395254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.146293 (E_RNA) where: Base-Base interactions energy: -393.755 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.000 local terms energy: -160.391094 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.681 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -540.530120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.530120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.025488 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.003 local terms energy: -147.876533 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.565 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -500.434107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571388 (E_RNA) where: Base-Base interactions energy: -365.469 where: short stacking energy: -139.748 Base-Backbone interact. energy: 0.751 local terms energy: -136.853039 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -40.494 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -492.137034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.137034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062403 (E_RNA) where: Base-Base interactions energy: -359.255 where: short stacking energy: -131.731 Base-Backbone interact. energy: -1.396 local terms energy: -132.411244 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -35.189 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -478.715470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.715470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094345 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.152 local terms energy: -133.599614 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -475.299704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.299704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.829685 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.376 local terms energy: -133.188507 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.783 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -580.259400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413429 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.004 local terms energy: -161.505799 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -580.704625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040646 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -159.012 Base-Backbone interact. energy: 0.689 local terms energy: -165.726848 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -575.770702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895364 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.041 local terms energy: -156.384189 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -560.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856055 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.001 local terms energy: -155.254095 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -550.558943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602792 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.241 local terms energy: -146.860269 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.762 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -544.530153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755025 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.005 local terms energy: -152.330521 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -506.953767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.953767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.273843 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -140.819 Base-Backbone interact. energy: 2.565 local terms energy: -132.503762 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -497.270687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.547589 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -129.668 Base-Backbone interact. energy: 3.192 local terms energy: -144.451432 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -466.288000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.288000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877283 (E_RNA) where: Base-Base interactions energy: -333.613 where: short stacking energy: -124.131 Base-Backbone interact. energy: 0.293 local terms energy: -138.556536 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -465.709879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.709879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.199901 (E_RNA) where: Base-Base interactions energy: -352.547 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.067 local terms energy: -115.625083 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -575.932756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318073 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.002 local terms energy: -159.337300 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.914 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -576.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325681 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.001 local terms energy: -159.709882 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -50.357 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -571.920906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247602 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.001 local terms energy: -166.838647 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.786 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -552.748977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260302 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.004 local terms energy: -155.074468 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -566.520220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.520220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978235 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.000 local terms energy: -156.953629 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -535.702562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191056 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.002 local terms energy: -144.389502 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -510.004052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.004052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508336 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -140.476 Base-Backbone interact. energy: 1.254 local terms energy: -140.429283 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.271475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.271475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324077 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.117 local terms energy: -129.025037 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -479.578877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.578877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900897 (E_RNA) where: Base-Base interactions energy: -349.507 where: short stacking energy: -118.881 Base-Backbone interact. energy: 0.933 local terms energy: -132.506982 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -442.839518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.839518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.938397 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.001 local terms energy: -119.578145 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -32.827 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -574.201018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252151 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.834341 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -577.402993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736105 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.168 local terms energy: -172.478852 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.378 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -563.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040503 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.381508 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -560.811298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992941 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.001 local terms energy: -150.644871 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -549.680048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904224 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.001 local terms energy: -145.480288 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -533.853305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.853305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711087 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.004 local terms energy: -152.312511 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -47.192 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -504.567781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.963576 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -134.915 Base-Backbone interact. energy: 2.785 local terms energy: -137.054615 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -495.330942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.975323 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -134.837 Base-Backbone interact. energy: 0.243 local terms energy: -131.068158 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -472.346881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.615527 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.961 local terms energy: -127.504108 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -416.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.196534 (E_RNA) where: Base-Base interactions energy: -307.295 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.010 local terms energy: -113.890698 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 4.858 (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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -573.166624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309750 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.002 local terms energy: -165.960993 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.403861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689725 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.505 local terms energy: -168.145510 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -571.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348018 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.127 local terms energy: -161.818999 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -551.872638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532707 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.006 local terms energy: -152.392769 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.317 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -551.511543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.511543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966784 (E_RNA) where: Base-Base interactions energy: -399.997 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.005 local terms energy: -151.964746 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -550.179767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550691 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.046 local terms energy: -150.007013 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -510.489589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.489589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.350972 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -139.713 Base-Backbone interact. energy: -1.446 local terms energy: -136.345409 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 1.861 (S_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: 214 Temperature: 1.250000 Total energy: -485.154915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.714114 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -136.832 Base-Backbone interact. energy: 0.288 local terms energy: -116.836380 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -451.635983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.635983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685703 (E_RNA) where: Base-Base interactions energy: -329.507 where: short stacking energy: -122.887 Base-Backbone interact. energy: 2.855 local terms energy: -129.479379 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -442.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.625151 (E_RNA) where: Base-Base interactions energy: -324.211 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.001 local terms energy: -121.413579 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -577.747234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291525 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.042 local terms energy: -159.043934 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -566.356743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442246 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.001 local terms energy: -152.763467 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -567.800875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211772 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -152.450936 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -552.068996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168864 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.004 local terms energy: -152.408447 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.100 (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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -543.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724632 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.002 local terms energy: -151.003125 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -554.461516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837154 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.024 local terms energy: -156.920173 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -496.024817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564044 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.384 local terms energy: -127.319095 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -467.574269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.574269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118717 (E_RNA) where: Base-Base interactions energy: -348.457 where: short stacking energy: -128.909 Base-Backbone interact. energy: 2.191 local terms energy: -123.356427 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -481.457562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.457562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270685 (E_RNA) where: Base-Base interactions energy: -345.157 where: short stacking energy: -124.865 Base-Backbone interact. energy: -1.182 local terms energy: -135.931241 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -38.440 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -392.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493852 (E_RNA) where: Base-Base interactions energy: -290.227 where: short stacking energy: -104.348 Base-Backbone interact. energy: 1.368 local terms energy: -110.634229 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -577.512113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685398 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.003 local terms energy: -161.205240 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -584.513141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658955 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.165 local terms energy: -170.407857 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -584.454111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582936 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.001 local terms energy: -165.724182 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -547.836918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394634 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.001 local terms energy: -142.156524 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -553.669215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119742 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.001 local terms energy: -151.794610 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.955 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -539.249675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.249675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718236 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.001 local terms energy: -140.095721 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -501.126252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.126252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670456 (E_RNA) where: Base-Base interactions energy: -372.066 where: short stacking energy: -136.863 Base-Backbone interact. energy: 0.062 local terms energy: -129.667110 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -473.639385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.639385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.720271 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -136.575 Base-Backbone interact. energy: 0.259 local terms energy: -125.990715 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.362 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -466.832166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.832166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441513 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -133.718 Base-Backbone interact. energy: 3.930 local terms energy: -112.840781 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -38.106 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -394.996244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.996244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.895563 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.029 local terms energy: -122.938093 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -573.940812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320471 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -164.459027 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.214 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: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -572.584140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869220 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.001 local terms energy: -165.212328 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.557 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: 217 Temperature: 1.000000 Total energy: -569.390170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177818 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.127 local terms energy: -156.943114 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -561.089638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315408 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.181 local terms energy: -153.968827 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.563 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -546.390858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636522 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.002 local terms energy: -148.656144 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -539.788951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037379 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.001 local terms energy: -142.971097 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -47.504 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -508.757118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.264486 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.470 local terms energy: -132.440547 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -481.058452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226689 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.327 local terms energy: -127.923558 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -38.016 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -474.936654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.936654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.784528 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.665 local terms energy: -115.726862 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -36.244 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -374.140908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.140908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.108618 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -103.604 Base-Backbone interact. energy: 0.041 local terms energy: -105.647169 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -577.376396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540933 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.001 local terms energy: -162.519977 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -575.269223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747104 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.029 local terms energy: -162.391020 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -570.201340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408574 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.000 local terms energy: -157.123855 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.840 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -558.172763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377518 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.004 local terms energy: -140.868828 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.078 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -543.478482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023619 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.241 local terms energy: -150.995216 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.238 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -534.401224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.401224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597981 (E_RNA) where: Base-Base interactions energy: -390.444 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.003 local terms energy: -144.151381 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.804 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -492.359438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.359438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786126 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.264 local terms energy: -133.159978 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -40.819 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -469.091812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.091812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.677622 (E_RNA) where: Base-Base interactions energy: -347.896 where: short stacking energy: -130.005 Base-Backbone interact. energy: 0.012 local terms energy: -123.793598 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -417.801043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.801043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.389128 (E_RNA) where: Base-Base interactions energy: -311.540 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.667 local terms energy: -108.181878 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -30.064 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -451.887812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.887812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082827 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -121.210 Base-Backbone interact. energy: 3.213 local terms energy: -119.559782 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -576.949647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044911 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.002 local terms energy: -162.137045 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.831 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: 219 Temperature: 0.950000 Total energy: -576.183153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.183153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519326 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.290 local terms energy: -160.269516 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.826 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: 219 Temperature: 1.000000 Total energy: -560.897225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026019 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.002 local terms energy: -151.610879 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -563.423757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954713 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.003 local terms energy: -154.282477 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.961989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221781 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.005 local terms energy: -151.258806 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.424 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -519.276597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.518901 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.011 local terms energy: -137.981029 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -499.053265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.970324 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -140.483 Base-Backbone interact. energy: 0.858 local terms energy: -128.437370 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -423.707311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.707311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.127113 (E_RNA) where: Base-Base interactions energy: -308.266 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.284 local terms energy: -116.577393 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 1.420 (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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -476.425027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332662 (E_RNA) where: Base-Base interactions energy: -345.469 where: short stacking energy: -126.771 Base-Backbone interact. energy: 1.668 local terms energy: -133.530892 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -458.423081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.423081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.499880 (E_RNA) where: Base-Base interactions energy: -343.718 where: short stacking energy: -123.144 Base-Backbone interact. energy: 0.444 local terms energy: -116.226271 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -36.958 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -583.564701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892830 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.042 local terms energy: -165.496831 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -48.345 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -583.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857848 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.001 local terms energy: -161.930581 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -570.221490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.423226 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.169 local terms energy: -162.007558 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.556 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -559.217301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562062 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.003 local terms energy: -151.040544 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -52.672 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -538.558566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.384607 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.002 local terms energy: -145.922710 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.075 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -521.505108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.505108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082842 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.015 local terms energy: -138.668331 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -487.135880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.908376 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -130.423 Base-Backbone interact. energy: 0.736 local terms energy: -127.771278 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -417.155238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.155238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.055445 (E_RNA) where: Base-Base interactions energy: -315.630 where: short stacking energy: -108.931 Base-Backbone interact. energy: 2.548 local terms energy: -105.974194 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -473.037341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.037341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249394 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -120.846 Base-Backbone interact. energy: 0.822 local terms energy: -128.735378 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.474 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -467.179539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.179539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.684956 (E_RNA) where: Base-Base interactions energy: -342.917 where: short stacking energy: -124.928 Base-Backbone interact. energy: -1.485 local terms energy: -127.282840 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -586.669554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003212 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.001 local terms energy: -170.193600 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.076 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -566.462974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647148 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.122 local terms energy: -160.411420 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -564.689029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964624 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.241 local terms energy: -154.498250 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.172 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -567.980430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295055 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.001 local terms energy: -170.341641 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -536.323142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870135 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.134 local terms energy: -142.802696 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.623 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -497.144692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.144692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062057 (E_RNA) where: Base-Base interactions energy: -367.925 where: short stacking energy: -135.314 Base-Backbone interact. energy: 2.176 local terms energy: -133.312323 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -535.497854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221427 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.003 local terms energy: -143.822643 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -466.596087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.910275 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.419 local terms energy: -122.262180 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -401.278475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.278475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.752614 (E_RNA) where: Base-Base interactions energy: -291.097 where: short stacking energy: -103.631 Base-Backbone interact. energy: 0.531 local terms energy: -116.180413 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 4.474 (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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -465.018112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.018112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268954 (E_RNA) where: Base-Base interactions energy: -327.298 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.077 local terms energy: -139.894207 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -34.709 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -579.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544237 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.006 local terms energy: -166.377381 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -578.771702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257900 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.000 local terms energy: -166.810745 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -568.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191801 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.002 local terms energy: -150.382465 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.955 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: 222 Temperature: 1.050000 Total energy: -566.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047832 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.008 local terms energy: -163.584563 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.950 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: 222 Temperature: 1.100000 Total energy: -498.431649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.431649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600451 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -129.377 Base-Backbone interact. energy: 0.263 local terms energy: -143.868649 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -35.505 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -533.807819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.807819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.073213 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.013 local terms energy: -134.557106 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -539.760621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.760621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317765 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.005 local terms energy: -138.816282 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -481.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.784238 (E_RNA) where: Base-Base interactions energy: -360.273 where: short stacking energy: -131.376 Base-Backbone interact. energy: 0.041 local terms energy: -125.552090 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 4.213 (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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -478.493895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.225311 (E_RNA) where: Base-Base interactions energy: -339.121 where: short stacking energy: -132.035 Base-Backbone interact. energy: -1.538 local terms energy: -141.566327 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.792 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -395.409019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.409019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.192603 (E_RNA) where: Base-Base interactions energy: -293.970 where: short stacking energy: -106.300 Base-Backbone interact. energy: 0.583 local terms energy: -110.486689 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -573.319971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509132 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.168 local terms energy: -156.514966 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -569.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014821 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.003 local terms energy: -152.776364 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.978 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: 223 Temperature: 1.000000 Total energy: -572.408704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808785 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.002 local terms energy: -165.661846 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -559.017834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.017834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445454 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.243 local terms energy: -158.234411 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -498.784983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846798 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -133.156 Base-Backbone interact. energy: -0.021 local terms energy: -134.756936 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -535.479959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811476 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.207 local terms energy: -136.742629 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.946 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -523.441240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000179 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.446 local terms energy: -138.159308 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -497.966503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.966503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516783 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -129.691 Base-Backbone interact. energy: -1.061 local terms energy: -135.022173 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -38.546 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -468.580213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434538 (E_RNA) where: Base-Base interactions energy: -342.628 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.352 local terms energy: -126.454265 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -39.074 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: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -453.486225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.486225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.914891 (E_RNA) where: Base-Base interactions energy: -350.143 where: short stacking energy: -134.878 Base-Backbone interact. energy: 0.169 local terms energy: -105.967676 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -573.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194082 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -160.476 Base-Backbone interact. energy: 0.478 local terms energy: -157.319214 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -579.195856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384673 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.382495 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -51.773 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: 224 Temperature: 1.000000 Total energy: -568.295308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.295308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554650 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.239 local terms energy: -163.103719 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -562.027242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424477 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.002 local terms energy: -152.203658 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -542.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144518 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.136 local terms energy: -146.231879 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.977 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -495.077033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.430433 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -140.749 Base-Backbone interact. energy: 0.169 local terms energy: -133.395956 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -511.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.937861 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.004 local terms energy: -135.286743 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -505.177717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.177717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.304518 (E_RNA) where: Base-Base interactions energy: -363.017 where: short stacking energy: -139.821 Base-Backbone interact. energy: 0.222 local terms energy: -145.753440 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -474.485695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.485695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168259 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.193 local terms energy: -133.662858 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -459.436826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.436826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522351 (E_RNA) where: Base-Base interactions energy: -336.774 where: short stacking energy: -123.404 Base-Backbone interact. energy: 1.382 local terms energy: -125.130785 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -38.242 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -575.525934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663748 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.003 local terms energy: -161.014678 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.320 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: 225 Temperature: 0.950000 Total energy: -573.814960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138608 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.000 local terms energy: -155.124773 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -572.157364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469164 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.001 local terms energy: -163.221118 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -567.806695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080593 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.008 local terms energy: -155.445822 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -558.130409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267299 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.001 local terms energy: -154.358899 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.262 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -520.064757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401138 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.159 local terms energy: -134.610530 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -481.046495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.046495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.313967 (E_RNA) where: Base-Base interactions energy: -351.529 where: short stacking energy: -126.761 Base-Backbone interact. energy: 3.835 local terms energy: -135.290086 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -484.670631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454245 (E_RNA) where: Base-Base interactions energy: -365.093 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.438 local terms energy: -121.924111 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -464.853525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.853525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536245 (E_RNA) where: Base-Base interactions energy: -333.762 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.052 local terms energy: -133.149886 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -449.978773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.978773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.138405 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -117.747 Base-Backbone interact. energy: 0.684 local terms energy: -129.409322 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -584.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351762 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.001 local terms energy: -168.108502 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -568.850983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233122 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.058 local terms energy: -159.142685 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -570.418414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677199 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.412 local terms energy: -159.972577 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -555.223260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572722 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.042 local terms energy: -146.257827 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.267 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: 226 Temperature: 1.100000 Total energy: -545.116137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305553 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.004 local terms energy: -146.043546 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.617 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -548.968563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271705 (E_RNA) where: Base-Base interactions energy: -385.898 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.373191 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -484.675589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.675589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.851148 (E_RNA) where: Base-Base interactions energy: -350.849 where: short stacking energy: -130.219 Base-Backbone interact. energy: 1.715 local terms energy: -137.717236 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -470.655001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416257 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -126.931 Base-Backbone interact. energy: 0.825 local terms energy: -122.003565 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -463.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.510623 (E_RNA) where: Base-Base interactions energy: -345.403 where: short stacking energy: -131.255 Base-Backbone interact. energy: 2.202 local terms energy: -124.310583 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -436.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.470539 (E_RNA) where: Base-Base interactions energy: -323.275 where: short stacking energy: -121.450 Base-Backbone interact. energy: -1.857 local terms energy: -117.338902 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 5.782 (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: 227 Temperature: 0.900000 Total energy: -584.719777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879633 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.918456 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.791 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -573.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183639 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.016 local terms energy: -162.864390 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -559.031444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476021 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.231019 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.042 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -540.002632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478978 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.057 local terms energy: -143.818678 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -553.161138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592495 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.171 local terms energy: -161.311257 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -46.979 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -537.247430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442986 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.018 local terms energy: -142.754649 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.271 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -472.390453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.390453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.597406 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.184 local terms energy: -125.387467 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -472.259480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.259480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.601524 (E_RNA) where: Base-Base interactions energy: -341.026 where: short stacking energy: -128.618 Base-Backbone interact. energy: 0.898 local terms energy: -136.473429 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -465.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.148195 (E_RNA) where: Base-Base interactions energy: -336.456 where: short stacking energy: -124.819 Base-Backbone interact. energy: 2.031 local terms energy: -133.492241 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -422.076223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.076223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.811419 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -116.954 Base-Backbone interact. energy: 0.015 local terms energy: -106.061923 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 4.735 (S_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: 228 Temperature: 0.900000 Total energy: -584.867204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367631 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.004 local terms energy: -162.452114 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -575.826062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019354 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.002 local terms energy: -164.421350 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.757 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -555.126994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.247049 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.029 local terms energy: -154.386995 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.546 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -540.129178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719644 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.019 local terms energy: -155.943863 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -556.566823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988209 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.004 local terms energy: -169.478899 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.340 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -554.487520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.487520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956219 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.185 local terms energy: -152.892750 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -486.973086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703776 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.015 local terms energy: -136.613186 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -462.035553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.035553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.848319 (E_RNA) where: Base-Base interactions energy: -344.307 where: short stacking energy: -125.529 Base-Backbone interact. energy: 3.173 local terms energy: -125.703973 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -452.257077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.257077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.039903 (E_RNA) where: Base-Base interactions energy: -329.138 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.258 local terms energy: -127.767491 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -443.781762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.781762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273103 (E_RNA) where: Base-Base interactions energy: -331.138 where: short stacking energy: -119.626 Base-Backbone interact. energy: -1.581 local terms energy: -113.554417 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -39.292 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: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -592.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701539 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -172.126670 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -577.772368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052249 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.002 local terms energy: -156.231772 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -565.574560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015158 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.001 local terms energy: -161.841887 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.086 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -562.252381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519439 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.023 local terms energy: -160.416719 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.722 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -547.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909503 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.004 local terms energy: -148.214934 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -548.208533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734278 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.001 local terms energy: -149.618102 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -486.506738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.506738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.054849 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.354 local terms energy: -125.776828 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.283 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -469.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250839 (E_RNA) where: Base-Base interactions energy: -335.961 where: short stacking energy: -129.142 Base-Backbone interact. energy: 0.042 local terms energy: -135.331739 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.881 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -456.576230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.576230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.012867 (E_RNA) where: Base-Base interactions energy: -331.397 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.763 local terms energy: -124.852651 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -438.053270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.053270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.880351 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -111.621 Base-Backbone interact. energy: 3.682 local terms energy: -124.655316 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 3.827 (S_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: 230 Temperature: 0.900000 Total energy: -579.590348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897502 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -160.760978 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.053 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: 230 Temperature: 0.950000 Total energy: -578.650434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018251 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -159.214648 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -560.479166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714784 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.002 local terms energy: -157.182182 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -567.944115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008683 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.041 local terms energy: -164.173234 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -557.590892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750120 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -162.059 Base-Backbone interact. energy: 2.760 local terms energy: -145.713803 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.121 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -549.110086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.110086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407644 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.002 local terms energy: -154.572859 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -481.022133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.022133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433007 (E_RNA) where: Base-Base interactions energy: -355.270 where: short stacking energy: -128.287 Base-Backbone interact. energy: 1.101 local terms energy: -128.263937 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -456.634182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.634182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846045 (E_RNA) where: Base-Base interactions energy: -328.123 where: short stacking energy: -113.943 Base-Backbone interact. energy: 0.155 local terms energy: -132.901114 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -473.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904960 (E_RNA) where: Base-Base interactions energy: -354.090 where: short stacking energy: -125.772 Base-Backbone interact. energy: 0.873 local terms energy: -120.687464 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -37.070 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -420.343603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.343603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.104078 (E_RNA) where: Base-Base interactions energy: -315.414 where: short stacking energy: -124.747 Base-Backbone interact. energy: -1.059 local terms energy: -111.792928 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -577.244067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269888 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.003 local terms energy: -164.649642 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -575.673594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.673594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443651 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.002 local terms energy: -169.389681 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -571.843952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364892 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.038 local terms energy: -151.843803 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -549.477859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877897 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.002 local terms energy: -152.242577 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -553.143757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766308 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -151.399 Base-Backbone interact. energy: 0.260 local terms energy: -157.800771 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -545.867116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073741 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.031 local terms energy: -156.102287 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -494.402802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.402802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924006 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -135.581 Base-Backbone interact. energy: 2.083 local terms energy: -131.129038 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -462.579089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.751271 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.079 local terms energy: -123.500841 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -40.531 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -460.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.044935 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -128.316 Base-Backbone interact. energy: 1.209 local terms energy: -120.021359 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -455.833672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.833672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.660060 (E_RNA) where: Base-Base interactions energy: -325.098 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.627 local terms energy: -133.937305 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -590.275913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443199 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.005 local terms energy: -167.902268 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.694 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -573.799301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973005 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.003 local terms energy: -166.463924 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.943 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -567.465418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807656 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -157.209 Base-Backbone interact. energy: 0.269 local terms energy: -159.853703 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -558.735687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891077 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.073 local terms energy: -159.013834 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 1.155 (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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -553.348806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497385 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.002 local terms energy: -149.783923 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -542.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878635 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.263 local terms energy: -150.234930 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.519 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -487.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713194 (E_RNA) where: Base-Base interactions energy: -366.292 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.888 local terms energy: -121.532552 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.010 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -493.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.299208 (E_RNA) where: Base-Base interactions energy: -354.226 where: short stacking energy: -131.597 Base-Backbone interact. energy: 1.517 local terms energy: -141.589902 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -40.846 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -494.694412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657808 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.237 local terms energy: -136.759012 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -464.166380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237647 (E_RNA) where: Base-Base interactions energy: -341.005 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.046 local terms energy: -126.882151 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -580.961198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270598 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.007 local terms energy: -169.248280 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -572.801797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.801797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096299 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.020 local terms energy: -158.764555 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -565.066882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418563 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -153.251 Base-Backbone interact. energy: 0.346 local terms energy: -162.159890 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.548 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -567.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640546 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.001 local terms energy: -169.187039 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.673 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -544.017248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456280 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.004 local terms energy: -152.293634 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -533.413947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892947 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.015 local terms energy: -149.487126 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -504.652935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.652935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707419 (E_RNA) where: Base-Base interactions energy: -374.711 where: short stacking energy: -137.236 Base-Backbone interact. energy: 4.237 local terms energy: -135.233821 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -36.489 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -489.461680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.849343 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.210 local terms energy: -126.964123 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -467.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203448 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.186 local terms energy: -131.462446 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -455.657318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.657318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.853534 (E_RNA) where: Base-Base interactions energy: -356.214 where: short stacking energy: -124.018 Base-Backbone interact. energy: 5.478 local terms energy: -112.598691 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -586.921727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112093 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.005 local terms energy: -170.057441 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.731 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: 234 Temperature: 0.950000 Total energy: -568.212039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.212039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499231 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.026 local terms energy: -158.467715 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -47.721 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -567.990464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314321 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.001 local terms energy: -163.457481 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -562.239942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.239942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384723 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.001 local terms energy: -153.750262 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.622 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -545.289204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753014 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.000 local terms energy: -142.749141 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -544.420153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203037 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.006 local terms energy: -146.878583 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -496.332946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.332946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.634026 (E_RNA) where: Base-Base interactions energy: -361.672 where: short stacking energy: -131.038 Base-Backbone interact. energy: 0.379 local terms energy: -137.523631 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -501.047632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.047632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.845994 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -142.146 Base-Backbone interact. energy: 0.728 local terms energy: -127.594048 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -43.319 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -469.612023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543798 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -132.498 Base-Backbone interact. energy: 1.160 local terms energy: -127.658330 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -464.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354741 (E_RNA) where: Base-Base interactions energy: -346.911 where: short stacking energy: -125.662 Base-Backbone interact. energy: -1.560 local terms energy: -117.883838 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 1.474 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -591.538132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650132 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -171.765815 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -574.673638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.673638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102364 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.594 local terms energy: -161.246031 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.888 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -568.246875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486523 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.003 local terms energy: -165.879389 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.419 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -555.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507411 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.814 local terms energy: -137.865680 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -47.686 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -555.880001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286235 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.593 local terms energy: -154.060644 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -540.595495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086914 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.002 local terms energy: -151.626744 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -488.059415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556509 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.977 local terms energy: -128.692984 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 2.497 (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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -501.256219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.773258 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -133.360 Base-Backbone interact. energy: 3.279 local terms energy: -141.020152 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -494.168196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.085697 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -132.085 Base-Backbone interact. energy: -0.360 local terms energy: -129.607530 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -471.418307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.418307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.895441 (E_RNA) where: Base-Base interactions energy: -341.637 where: short stacking energy: -124.841 Base-Backbone interact. energy: -1.376 local terms energy: -130.881936 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -35.817 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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -584.204903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278075 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -156.122 Base-Backbone interact. energy: 0.774 local terms energy: -177.006327 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -574.203157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583983 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.123 local terms energy: -169.899744 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -566.618735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156135 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.157 local terms energy: -153.623700 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -560.853142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086746 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.002 local terms energy: -162.399705 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -547.509185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780738 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.015 local terms energy: -144.937408 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -48.477 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -543.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.772403 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.244 local terms energy: -136.626455 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -513.119607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.119607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613407 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.558 local terms energy: -137.104865 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -485.299889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.937287 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -127.796 Base-Backbone interact. energy: 0.025 local terms energy: -129.983768 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -478.835030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.835030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636499 (E_RNA) where: Base-Base interactions energy: -355.304 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.913 local terms energy: -125.616239 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -481.521063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.063253 (E_RNA) where: Base-Base interactions energy: -364.571 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.448 local terms energy: -117.869664 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -592.395766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570413 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.001 local terms energy: -163.149550 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.718 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -576.554421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844724 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.158 local terms energy: -166.292626 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.035 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -580.218984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498584 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.000 local terms energy: -166.804907 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.492 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: 237 Temperature: 1.050000 Total energy: -560.130957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717750 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.003 local terms energy: -154.494460 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.556 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -556.915840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311975 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.013 local terms energy: -157.877243 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.550 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -541.617575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964139 (E_RNA) where: Base-Base interactions energy: -393.576 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.001 local terms energy: -148.386994 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.888 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -517.653645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965505 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.328 local terms energy: -138.102153 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -510.447211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.447211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718171 (E_RNA) where: Base-Base interactions energy: -365.760 where: short stacking energy: -129.745 Base-Backbone interact. energy: -1.222 local terms energy: -146.977187 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -464.076553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.384812 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.370 local terms energy: -120.363706 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -35.538 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -471.335865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.335865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790583 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -137.440 Base-Backbone interact. energy: 10.790 local terms energy: -124.255201 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -578.581733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823301 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.003 local terms energy: -166.084858 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -571.002871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297516 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.064 local terms energy: -161.307854 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -582.704412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894879 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.000 local terms energy: -162.290554 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -560.358582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964612 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.014 local terms energy: -157.973648 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.969 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -557.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697195 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.001 local terms energy: -152.680607 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.725 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -541.581319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.581319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921150 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.001 local terms energy: -149.276240 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -508.804770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.804770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138267 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -142.537 Base-Backbone interact. energy: 2.904 local terms energy: -138.354420 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -534.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580638 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -149.666 Base-Backbone interact. energy: 0.453 local terms energy: -153.016263 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -479.205754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.205754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818838 (E_RNA) where: Base-Base interactions energy: -356.817 where: short stacking energy: -128.992 Base-Backbone interact. energy: 10.312 local terms energy: -134.314407 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -40.953 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -449.527939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.369856 (E_RNA) where: Base-Base interactions energy: -319.718 where: short stacking energy: -113.378 Base-Backbone interact. energy: 0.387 local terms energy: -131.038843 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -37.300 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -574.948480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281501 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.002 local terms energy: -167.413966 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.010 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -579.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356950 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.001 local terms energy: -160.231679 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -567.095464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376564 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.001 local terms energy: -154.855188 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -575.075673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293890 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.005 local terms energy: -159.243950 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -51.775 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -557.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945306 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.317439 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -545.788552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979288 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.001 local terms energy: -146.452060 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -47.971 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -514.955155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.958943 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.082 local terms energy: -147.523799 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -523.328957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636930 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.006 local terms energy: -130.230790 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -470.473434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.473434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.667046 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -127.566 Base-Backbone interact. energy: 1.963 local terms energy: -124.727956 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -456.595975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.867578 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.230 local terms energy: -140.138499 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -585.658490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737205 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.001 local terms energy: -164.748498 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -558.844716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.844716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030884 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.001 local terms energy: -148.027037 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -568.278745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499747 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.053 local terms energy: -162.783345 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -560.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032827 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.008 local terms energy: -155.011806 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -542.209629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.209629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692109 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.000 local terms energy: -151.445726 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -553.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332730 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.058 local terms energy: -154.166015 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -533.795490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605385 (E_RNA) where: Base-Base interactions energy: -381.819 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.043 local terms energy: -154.226312 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -496.765097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.765097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730664 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -144.760 Base-Backbone interact. energy: 0.075 local terms energy: -124.442189 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -479.047297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.047297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.923017 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -127.327 Base-Backbone interact. energy: 1.095 local terms energy: -128.867103 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -36.399 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -460.778494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.778494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871837 (E_RNA) where: Base-Base interactions energy: -340.168 where: short stacking energy: -122.665 Base-Backbone interact. energy: 1.110 local terms energy: -123.813794 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -581.547392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712811 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.000 local terms energy: -165.132239 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -567.571747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924101 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.002 local terms energy: -153.112609 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.149 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -571.153573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318255 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.012 local terms energy: -159.207860 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -558.503320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710061 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -152.335832 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -543.058230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425035 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.008 local terms energy: -148.139095 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -45.934 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: 241 Temperature: 1.150000 Total energy: -551.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.843127 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.001 local terms energy: -150.996984 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -520.067573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.067573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851533 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.011 local terms energy: -132.660454 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -46.697 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -479.413907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.413907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.268452 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -121.643 Base-Backbone interact. energy: 0.668 local terms energy: -139.286514 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -482.424768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.196624 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -126.458 Base-Backbone interact. energy: 1.777 local terms energy: -138.914719 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -464.852392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.852392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.095805 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.615 local terms energy: -128.378945 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -580.750932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879810 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.001 local terms energy: -164.175899 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.519 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -566.902330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190398 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.019 local terms energy: -167.265263 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -569.854015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.123876 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.000 local terms energy: -159.316678 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.152 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: 242 Temperature: 1.050000 Total energy: -566.617475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694034 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.009 local terms energy: -163.851299 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -561.874777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147190 (E_RNA) where: Base-Base interactions energy: -397.368 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.252 local terms energy: -164.527135 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.548 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -540.962438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.942266 (E_RNA) where: Base-Base interactions energy: -402.781 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.240 local terms energy: -138.921379 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -44.709 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -533.305271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689031 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.016 local terms energy: -155.407256 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -488.201890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.201890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559884 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -130.903 Base-Backbone interact. energy: 0.552 local terms energy: -132.655729 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -453.963476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.963476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.017048 (E_RNA) where: Base-Base interactions energy: -339.137 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.435 local terms energy: -115.445319 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -466.131619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.131619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773920 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -123.543 Base-Backbone interact. energy: 1.977 local terms energy: -127.018719 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -581.964172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071736 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.001 local terms energy: -166.361861 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -573.513268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776564 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.025 local terms energy: -165.063779 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -573.688324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190094 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.043 local terms energy: -160.992097 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.986942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121993 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.000 local terms energy: -166.778768 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.954 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -565.802499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161480 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.535 local terms energy: -156.377273 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -556.715153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953668 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -153.494 Base-Backbone interact. energy: 1.014 local terms energy: -150.698230 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.104 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -538.297537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668703 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.401 local terms energy: -146.935594 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -486.040868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.514802 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -130.361 Base-Backbone interact. energy: 2.037 local terms energy: -136.598965 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -459.968715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.968715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457548 (E_RNA) where: Base-Base interactions energy: -350.231 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.015 local terms energy: -112.211538 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -442.914549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.914549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.105018 (E_RNA) where: Base-Base interactions energy: -314.150 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.062 local terms energy: -132.893375 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -578.860621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065710 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -160.972967 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -573.012494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359506 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.366 local terms energy: -166.535171 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -579.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451801 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.240 local terms energy: -162.137146 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -566.371331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520457 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.008 local terms energy: -161.532902 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -552.919192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241452 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.074 local terms energy: -150.231832 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -544.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.082074 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.003 local terms energy: -153.081053 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.649 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -555.311121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.311121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615718 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.073322 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -493.122092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.122092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.736253 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.058 local terms energy: -128.991825 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -484.784346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.784346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830701 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.171 local terms energy: -126.172104 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -437.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.467969 (E_RNA) where: Base-Base interactions energy: -317.716 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.352 local terms energy: -121.400365 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -585.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098893 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.000 local terms energy: -166.370154 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -573.555440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941796 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.001 local terms energy: -167.150712 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.758 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -553.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632550 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -148.171746 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -566.044642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.457568 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.708622 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -550.018531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355785 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.002 local terms energy: -148.376422 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -544.396698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.396698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609267 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.013 local terms energy: -149.796987 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.455 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -530.828738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.828738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157625 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.002 local terms energy: -141.090449 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -504.657601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759257 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -141.817 Base-Backbone interact. energy: 4.547 local terms energy: -135.661022 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -484.308171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.463976 (E_RNA) where: Base-Base interactions energy: -370.906 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.035 local terms energy: -117.834955 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -410.085798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.085798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.052716 (E_RNA) where: Base-Base interactions energy: -301.454 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.285 local terms energy: -113.940414 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -582.738437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934359 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.238 local terms energy: -167.196997 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -572.402276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830461 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.013 local terms energy: -157.554655 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -568.920657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419286 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.028 local terms energy: -165.998520 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -561.700306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157012 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.031 local terms energy: -153.082331 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -556.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.471335 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.000 local terms energy: -146.635558 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -545.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776539 (E_RNA) where: Base-Base interactions energy: -385.180 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.176 local terms energy: -160.420114 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -523.189652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934078 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.251 local terms energy: -139.174799 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -536.231842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.414540 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.006 local terms energy: -144.286169 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -51.330 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -499.420133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.804494 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -132.849 Base-Backbone interact. energy: 0.454 local terms energy: -127.258846 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -430.432786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.432786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.265995 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -110.602 Base-Backbone interact. energy: 0.085 local terms energy: -120.202920 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -579.318066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446982 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.002 local terms energy: -167.087154 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -576.249789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723408 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -160.391 Base-Backbone interact. energy: 1.057 local terms energy: -158.918712 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -52.001 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -571.382253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.643264 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.002 local terms energy: -161.718064 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.001 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -564.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038647 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.000 local terms energy: -157.742357 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -552.939986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273793 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.011 local terms energy: -154.024937 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -546.097601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503823 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.014 local terms energy: -154.711945 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.360 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: 247 Temperature: 1.200000 Total energy: -527.804344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.166184 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.157 local terms energy: -136.783007 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -532.139459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.668993 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.006 local terms energy: -135.186637 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -471.773047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.723609 (E_RNA) where: Base-Base interactions energy: -349.125 where: short stacking energy: -132.357 Base-Backbone interact. energy: 1.555 local terms energy: -128.027582 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -441.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794284 (E_RNA) where: Base-Base interactions energy: -326.176 where: short stacking energy: -124.150 Base-Backbone interact. energy: 0.948 local terms energy: -117.566453 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.675 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -577.975732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166199 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.003 local terms energy: -160.743525 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -576.498296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628384 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.002 local terms energy: -167.251688 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -571.389708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804438 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.688 local terms energy: -163.472644 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.520 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -547.439936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238598 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.149 local terms energy: -151.885896 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -557.000709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180237 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.001 local terms energy: -154.250722 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -546.407524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536056 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.030 local terms energy: -151.788634 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.738 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -538.873294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.873294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.053300 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -147.035 Base-Backbone interact. energy: 0.089 local terms energy: -147.358233 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -526.102399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.470571 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -143.998 Base-Backbone interact. energy: 0.878 local terms energy: -147.081707 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -473.202768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.202768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.314194 (E_RNA) where: Base-Base interactions energy: -335.670 where: short stacking energy: -118.706 Base-Backbone interact. energy: -1.381 local terms energy: -138.263849 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -489.225070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.225070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749019 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.016 local terms energy: -131.149521 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -577.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775425 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.004 local terms energy: -159.619716 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -571.405947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545933 (E_RNA) where: Base-Base interactions energy: -402.863 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.004 local terms energy: -168.678651 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.260 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -571.144596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603327 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.001 local terms energy: -164.513120 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -558.644983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897408 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.001 local terms energy: -148.718370 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -550.278122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807591 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.002 local terms energy: -150.567694 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.428 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -520.581421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746358 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -142.494 Base-Backbone interact. energy: 0.496 local terms energy: -132.771791 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -39.708 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -542.686485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740433 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.007 local terms energy: -145.391120 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.387 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -529.056723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.719419 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.003 local terms energy: -143.463018 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -474.317153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.090337 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.538 local terms energy: -121.670137 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -37.472 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: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -487.787320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.224154 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -133.332 Base-Backbone interact. energy: 0.145 local terms energy: -126.521605 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -578.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226780 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.294 local terms energy: -161.102263 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -595.184338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411371 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -173.305491 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.466 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -562.445457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.927172 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.043 local terms energy: -161.015767 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -562.299849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068001 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.001 local terms energy: -155.828112 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.948 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -551.742895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959458 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.003 local terms energy: -151.248506 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -49.859 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -522.982184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.982184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.699011 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.326 local terms energy: -135.818877 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -541.619078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.315413 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.009 local terms energy: -146.378561 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -528.832239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.311369 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.053 local terms energy: -143.151097 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -506.333746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.333746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.263065 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -139.634 Base-Backbone interact. energy: 0.963 local terms energy: -136.987860 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -463.970800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.970800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.179269 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.540 local terms energy: -127.219716 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -578.807300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972919 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.001 local terms energy: -163.286862 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -588.398154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621230 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -171.245817 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -566.471847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759238 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.002 local terms energy: -156.549697 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -551.924300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139500 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.722 local terms energy: -153.202063 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -552.362124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.362124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.904183 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.110670 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -553.150687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320972 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.015 local terms energy: -158.207236 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -507.338668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.338668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.278102 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.091 local terms energy: -136.228994 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -505.401053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889867 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.274 local terms energy: -144.439249 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -515.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783492 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.006 local terms energy: -134.648395 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.184 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -470.695870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.695870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.129778 (E_RNA) where: Base-Base interactions energy: -339.810 where: short stacking energy: -125.753 Base-Backbone interact. energy: 2.987 local terms energy: -135.307743 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -587.599776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.820374 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.575 local terms energy: -167.505485 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -588.315003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471689 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.002 local terms energy: -160.291917 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -52.428 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -560.836373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936383 (E_RNA) where: Base-Base interactions energy: -406.392 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.298 local terms energy: -154.396539 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -564.531674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215818 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.170 local terms energy: -159.913663 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -51.680 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -556.599936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.599936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925107 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.001 local terms energy: -156.268738 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -49.787 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -553.259563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.259563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487722 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.001 local terms energy: -147.240795 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -46.837 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -514.205282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.405118 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -140.235 Base-Backbone interact. energy: -0.141 local terms energy: -136.033828 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -508.382318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.382318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701403 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.383 local terms energy: -127.999384 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -41.483 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: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -524.614535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.614535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053406 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.178 local terms energy: -141.310388 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -469.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291800 (E_RNA) where: Base-Base interactions energy: -345.418 where: short stacking energy: -122.191 Base-Backbone interact. energy: 2.791 local terms energy: -128.664972 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 1.466 (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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -585.229134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375338 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.004 local terms energy: -167.558937 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -566.690384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064265 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.581 local terms energy: -157.335487 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.015 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -585.560532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.560532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633839 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -160.274 Base-Backbone interact. energy: 0.646 local terms energy: -169.558425 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -569.905210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052030 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.851876 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -554.774349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138672 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.002 local terms energy: -157.136618 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -553.334964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.479717 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.591 local terms energy: -151.790683 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.798 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -525.849026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233996 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.089 local terms energy: -149.655022 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -43.570 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -521.886933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458669 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.392 local terms energy: -150.299809 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -45.954 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -509.285831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.849280 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.050 local terms energy: -129.178954 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -466.982618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.982618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.316254 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -124.663 Base-Backbone interact. energy: 1.452 local terms energy: -140.747764 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -590.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622504 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.001 local terms energy: -168.692861 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -51.264 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -574.350193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506332 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.057330 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -51.264 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: 254 Temperature: 1.000000 Total energy: -564.713596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423365 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.003 local terms energy: -154.221700 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -559.064381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309315 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.023 local terms energy: -157.694945 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.517 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: 254 Temperature: 1.100000 Total energy: -559.419283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604184 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.001 local terms energy: -147.339122 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.612 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -537.617528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.617528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.310957 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.001 local terms energy: -151.633245 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.054 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -521.188263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.476755 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.832 local terms energy: -130.457323 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -507.793575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.329053 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -134.191 Base-Backbone interact. energy: 1.258 local terms energy: -136.901868 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -41.043 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -504.062569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.468094 (E_RNA) where: Base-Base interactions energy: -362.909 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.014 local terms energy: -141.545426 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -460.888184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.888184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.921235 (E_RNA) where: Base-Base interactions energy: -339.903 where: short stacking energy: -123.836 Base-Backbone interact. energy: 1.922 local terms energy: -123.940554 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -578.671703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788769 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.000 local terms energy: -162.270313 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -573.949016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.949016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198762 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.000 local terms energy: -161.279711 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -53.024 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -581.860495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217357 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.290 local terms energy: -167.099437 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.586 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -559.022560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.022560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378618 (E_RNA) where: Base-Base interactions energy: -403.459 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.003 local terms energy: -155.916572 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.389 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: 255 Temperature: 1.100000 Total energy: -559.269537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.269537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479244 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.015 local terms energy: -158.691023 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -545.442683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.442683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.854309 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.002 local terms energy: -140.541507 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -520.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950425 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.308 local terms energy: -139.915742 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -529.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274661 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.005 local terms energy: -142.259440 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -507.096478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.096478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.631125 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.681 local terms energy: -136.597606 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -41.103 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -465.365952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.144032 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -130.355 Base-Backbone interact. energy: 1.010 local terms energy: -120.666131 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -579.497900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850940 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.002 local terms energy: -165.722597 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -47.860 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -572.611892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177216 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.001 local terms energy: -168.369576 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -565.822984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225719 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.001 local terms energy: -160.492221 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -565.028835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492519 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.018 local terms energy: -164.808338 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.753 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -554.053323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.053323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493594 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.011 local terms energy: -147.241235 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -544.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769351 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.013 local terms energy: -145.779342 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -531.417593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.417593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054149 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.135 local terms energy: -142.004038 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -511.683971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.426656 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.019 local terms energy: -149.359322 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -490.286231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.286231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545434 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -137.877 Base-Backbone interact. energy: 0.736 local terms energy: -118.027402 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -468.700981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.700981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.884621 (E_RNA) where: Base-Base interactions energy: -342.604 where: short stacking energy: -124.143 Base-Backbone interact. energy: 0.376 local terms energy: -127.655643 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -583.977798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154665 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.001 local terms energy: -168.621732 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -52.867 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -568.375398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644147 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.001 local terms energy: -161.904016 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -569.997241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169083 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.000 local terms energy: -158.354327 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -563.549930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942553 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.000 local terms energy: -157.060543 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.081 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -552.666420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449307 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.179 local terms energy: -157.155124 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -540.577143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993114 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.046 local terms energy: -144.562627 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.022 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -554.027558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.180713 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.296 local terms energy: -152.789230 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -514.759220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.759220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.026615 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.104 local terms energy: -139.690123 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -509.693305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.693305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.520671 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.225 local terms energy: -132.809460 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -474.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933375 (E_RNA) where: Base-Base interactions energy: -340.689 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.504 local terms energy: -135.740271 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -581.112293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296312 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.003 local terms energy: -165.709935 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -570.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214553 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.002 local terms energy: -156.517172 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -567.712570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916131 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.003 local terms energy: -158.058336 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -568.257601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414289 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -158.261495 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -562.804407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197099 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.594 local terms energy: -154.840845 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -537.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928706 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.002 local terms energy: -148.734896 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -47.213 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -541.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358950 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.003 local terms energy: -145.145966 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -49.243 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -514.675558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295943 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.096 local terms energy: -134.182365 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -516.240423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.606153 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.025 local terms energy: -138.652563 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -48.225 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -474.327043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.327043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.479318 (E_RNA) where: Base-Base interactions energy: -343.635 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.049 local terms energy: -133.794644 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -39.673 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -577.427164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475184 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.000 local terms energy: -155.542898 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.649 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -581.435362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665974 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.002 local terms energy: -166.048789 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.553 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -572.586184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.586184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916863 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.000 local terms energy: -164.038476 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.094 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -557.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822170 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -153.681 Base-Backbone interact. energy: 1.892 local terms energy: -160.978203 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.785 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -546.279572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788773 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.006 local terms energy: -153.152341 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -541.338829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.338829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032142 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.002 local terms energy: -145.586964 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -541.047753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.607579 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.002 local terms energy: -148.793269 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.546 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -523.635109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.521478 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.259 local terms energy: -141.573440 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -497.784456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.613519 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -125.899 Base-Backbone interact. energy: 0.006 local terms energy: -139.175155 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.748 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -471.967913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732805 (E_RNA) where: Base-Base interactions energy: -361.863 where: short stacking energy: -131.318 Base-Backbone interact. energy: 0.515 local terms energy: -113.385623 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -585.084402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.084402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383587 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.001 local terms energy: -168.701924 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -574.155762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.457644 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.002 local terms energy: -161.115858 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -569.648791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956528 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.005 local terms energy: -154.134929 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -567.217620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452265 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.011 local terms energy: -163.484437 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.270 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -548.411234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682431 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.001 local terms energy: -149.632805 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -556.881463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135290 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.004 local terms energy: -153.541968 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -510.474860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139005 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.431 local terms energy: -130.899026 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -537.273856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.865279 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.006 local terms energy: -161.236671 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -481.560623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.560623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939732 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -127.895 Base-Backbone interact. energy: -0.138 local terms energy: -125.571890 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -456.398265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.398265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176122 (E_RNA) where: Base-Base interactions energy: -338.992 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.263 local terms energy: -117.921956 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -37.104 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -584.796536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.796536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045441 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -167.628887 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.319 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -573.450260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627249 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.002 local terms energy: -161.259714 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.984 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -570.115776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381206 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.322 local terms energy: -153.431489 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.437 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -565.298286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551241 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.290 local terms energy: -159.989591 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -554.512260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.512260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826296 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.827 local terms energy: -153.755316 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.140 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -540.257384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698713 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.004 local terms energy: -140.405831 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -522.689513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884162 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.142 local terms energy: -147.105717 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 1.195 (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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -543.417753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948787 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.075 local terms energy: -137.618718 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.733 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: 261 Temperature: 1.300000 Total energy: -495.833116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.833116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053165 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -140.636 Base-Backbone interact. energy: 0.379 local terms energy: -131.931017 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -470.493856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.493856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.376105 (E_RNA) where: Base-Base interactions energy: -349.931 where: short stacking energy: -128.709 Base-Backbone interact. energy: 0.717 local terms energy: -126.161583 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 4.882 (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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -582.853714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954890 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.023167 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -50.416 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -574.314853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478345 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.044 local terms energy: -158.885178 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -570.638326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738893 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.003 local terms energy: -158.455791 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -562.340045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742285 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.002 local terms energy: -170.497916 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -546.029547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907886 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.002 local terms energy: -145.270399 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -543.022709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294530 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.588 local terms energy: -151.030230 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -536.912755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386725 (E_RNA) where: Base-Base interactions energy: -385.277 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.001 local terms energy: -152.108607 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -44.718 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -517.848127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.848127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.140061 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.234 local terms energy: -135.702019 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -472.600763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.705988 (E_RNA) where: Base-Base interactions energy: -332.133 where: short stacking energy: -115.547 Base-Backbone interact. energy: 0.022 local terms energy: -141.595581 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -479.913937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.913937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297504 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -131.636 Base-Backbone interact. energy: 2.056 local terms energy: -124.549427 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 1.384 (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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -582.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842125 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.002 local terms energy: -164.342801 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -573.771727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871513 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.588 local terms energy: -159.723041 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -565.383753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.383753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974215 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.001 local terms energy: -160.317839 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -555.130491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485221 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.002 local terms energy: -146.296975 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -558.576638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980658 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.025 local terms energy: -153.223388 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -523.573515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.573515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.935795 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.011 local terms energy: -139.448949 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.508 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -537.472470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795519 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -149.704 Base-Backbone interact. energy: 0.314 local terms energy: -141.123788 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -519.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.212536 (E_RNA) where: Base-Base interactions energy: -384.908 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.155 local terms energy: -135.149391 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -478.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542609 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.316 local terms energy: -124.682061 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.043 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -484.609702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.609702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.992590 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -126.379 Base-Backbone interact. energy: 0.804 local terms energy: -132.595913 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.428 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -585.265145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494635 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.007 local terms energy: -170.389833 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -52.390 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: 264 Temperature: 0.950000 Total energy: -570.229744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704078 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.019 local terms energy: -161.563836 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.668 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -566.022698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350526 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.000 local terms energy: -164.898424 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -546.791276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.791276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815950 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.292 local terms energy: -154.067130 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -555.713814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960198 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.010 local terms energy: -152.737067 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -528.186606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.722596 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.042 local terms energy: -145.752602 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.008 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -540.448869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.542812 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.000 local terms energy: -150.324940 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.003 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -505.812300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826139 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.630 local terms energy: -129.619215 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -43.071 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -498.602504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.602504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.957906 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.041 local terms energy: -146.633755 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -39.265 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -455.005062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.005062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.031787 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -125.340 Base-Backbone interact. energy: 2.432 local terms energy: -119.821547 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -34.591 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -582.264522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588708 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.489 local terms energy: -165.040907 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -572.409448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465960 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.084005 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -563.564801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792457 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -150.976 Base-Backbone interact. energy: 0.168 local terms energy: -158.778792 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.649 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -554.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332388 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.017 local terms energy: -150.947948 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.279 (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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -555.174425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328416 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.004 local terms energy: -158.166213 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.987 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -539.124285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340902 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.000 local terms energy: -141.998585 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.162 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -531.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446298 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.002 local terms energy: -140.135702 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -508.623272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.892313 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.601 local terms energy: -122.859595 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -43.090 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -492.287341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921540 (E_RNA) where: Base-Base interactions energy: -362.297 where: short stacking energy: -137.487 Base-Backbone interact. energy: 2.990 local terms energy: -133.675719 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.634 (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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -468.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.031522 (E_RNA) where: Base-Base interactions energy: -337.901 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.402 local terms energy: -131.728245 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -584.838155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164237 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.002 local terms energy: -170.233179 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -573.167157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260228 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.005 local terms energy: -154.579232 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.954 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -560.698767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.698767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911411 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.002 local terms energy: -163.866852 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -563.649755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.649755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810071 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.001 local terms energy: -159.244513 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -542.594155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941801 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.308 local terms energy: -150.472838 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -553.562374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807328 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.239 local terms energy: -152.725213 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -519.779457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165739 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -135.450 Base-Backbone interact. energy: -1.134 local terms energy: -148.862493 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -43.812 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -535.346603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.346603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.691872 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.001 local terms energy: -140.383514 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -482.495104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.495104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.269651 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -136.875 Base-Backbone interact. energy: 0.267 local terms energy: -130.352494 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -457.603766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.158527 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.130 local terms energy: -106.766980 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -586.497090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705414 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -169.001413 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -570.651457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706138 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.060 local terms energy: -149.991011 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -563.332219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217222 (E_RNA) where: Base-Base interactions energy: -406.974 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.290 local terms energy: -156.953236 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -558.738331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999723 (E_RNA) where: Base-Base interactions energy: -404.413 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.378 local terms energy: -154.209174 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.712 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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -571.607110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.607110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671520 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.001 local terms energy: -166.515494 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.890 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -547.653166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.653166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042348 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.000 local terms energy: -152.351367 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -525.457800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730741 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.563 local terms energy: -133.987380 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -532.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451178 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.001 local terms energy: -150.455575 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -49.394 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -462.356413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.356413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.496174 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -130.967 Base-Backbone interact. energy: 0.032 local terms energy: -131.227784 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -453.946298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.946298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.854682 (E_RNA) where: Base-Base interactions energy: -339.270 where: short stacking energy: -125.664 Base-Backbone interact. energy: 4.027 local terms energy: -120.611754 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -585.919156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144682 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -166.392993 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -569.743660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062753 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.649 local terms energy: -153.153469 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.408 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -559.574982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184515 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.032 local terms energy: -155.844118 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.839 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -556.725527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082266 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.001 local terms energy: -146.047283 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -550.636227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.636227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785085 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.005 local terms energy: -146.654250 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -549.905814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250835 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.001 local terms energy: -139.520914 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.757 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -545.059337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.128820 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.001 local terms energy: -143.348112 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -497.295016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956168 (E_RNA) where: Base-Base interactions energy: -368.634 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.744 local terms energy: -128.578324 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -483.658996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.658996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.133683 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.008 local terms energy: -131.853323 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -463.229747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.229747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.342970 (E_RNA) where: Base-Base interactions energy: -341.365 where: short stacking energy: -126.463 Base-Backbone interact. energy: 0.022 local terms energy: -123.095853 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -588.103157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390376 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.000 local terms energy: -166.228860 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -574.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321384 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.012 local terms energy: -157.832152 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -558.021529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432620 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.034 local terms energy: -150.110339 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -547.802629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860799 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.002 local terms energy: -143.254608 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -553.885627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111816 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.042 local terms energy: -148.844492 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.318 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: 269 Temperature: 1.150000 Total energy: -545.820260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837764 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.575 local terms energy: -150.995085 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -535.819206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136528 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.002 local terms energy: -139.367852 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.299 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -496.008824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.008824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.109152 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -124.976 Base-Backbone interact. energy: -1.145 local terms energy: -139.878346 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 1.100 (S_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: 269 Temperature: 1.300000 Total energy: -469.121893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.121893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.321023 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.066 local terms energy: -115.302595 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -457.823014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.823014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.210649 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -119.983 Base-Backbone interact. energy: 1.981 local terms energy: -127.286302 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -576.131820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810716 (E_RNA) where: Base-Base interactions energy: -416.550 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.004 local terms energy: -160.257292 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -570.121109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739079 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.280 local terms energy: -166.422909 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.924 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -567.153114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.665753 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.281 local terms energy: -158.924869 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.014 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -559.348513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762207 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.027 local terms energy: -157.989546 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.456 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -562.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795235 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.000 local terms energy: -154.322795 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -556.137263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243593 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.004 local terms energy: -147.901052 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -529.597235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900963 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.003 local terms energy: -134.028242 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -48.255 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -486.211251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.211251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.601379 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.758 local terms energy: -127.810554 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -472.187269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.187269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.742968 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -118.155 Base-Backbone interact. energy: 2.470 local terms energy: -127.244915 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -425.126478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.126478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.591523 (E_RNA) where: Base-Base interactions energy: -310.029 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.040 local terms energy: -124.521890 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 9.465 (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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -581.381048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019348 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.247 local terms energy: -161.340196 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.241 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -572.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767871 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.244 local terms energy: -158.500014 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.214 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -572.758452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160370 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.076 local terms energy: -160.818041 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -563.646181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929483 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.027 local terms energy: -157.516197 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.270 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -547.648356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.648356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933978 (E_RNA) where: Base-Base interactions energy: -399.597 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.004 local terms energy: -148.643684 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -538.180025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274308 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.016 local terms energy: -143.917601 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -536.927428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347155 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.001 local terms energy: -138.169535 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -50.383 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -467.970781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.970781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.518793 (E_RNA) where: Base-Base interactions energy: -334.947 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.015 local terms energy: -138.586507 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -476.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.444492 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -127.360 Base-Backbone interact. energy: -0.357 local terms energy: -128.623732 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -442.929676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.929676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737815 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.057 local terms energy: -119.437130 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 2.808 (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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -583.280618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477076 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.000 local terms energy: -163.223536 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -49.440 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -569.395016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816802 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.005 local terms energy: -160.529695 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -580.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897977 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.001 local terms energy: -164.671072 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -562.555768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.794256 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.000 local terms energy: -155.444258 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -541.497406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674801 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.012 local terms energy: -137.619779 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -543.604207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.604207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693259 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.600100 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -47.809 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -535.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949936 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.001 local terms energy: -146.990616 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.163 (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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -513.558212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183484 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.124 local terms energy: -146.568052 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -525.983837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684684 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.009 local terms energy: -167.222427 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -457.211157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.211157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354154 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.421 local terms energy: -115.736713 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -583.988918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258788 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.833765 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.682 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -575.550311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738161 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.004 local terms energy: -161.630911 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.881 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -557.462381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630155 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.006 local terms energy: -161.351522 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -562.622149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867374 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.004 local terms energy: -163.370135 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -549.712410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.216015 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.013 local terms energy: -154.882660 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.126 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -534.165573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754556 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.042 local terms energy: -147.360893 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -516.380740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.380740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801982 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.001 local terms energy: -136.369292 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -43.097 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -546.910959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.910959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364738 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.005 local terms energy: -155.812372 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -479.442139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717306 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -126.274 Base-Backbone interact. energy: 2.004 local terms energy: -121.291595 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -445.362915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.362915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.680398 (E_RNA) where: Base-Base interactions energy: -322.413 where: short stacking energy: -123.947 Base-Backbone interact. energy: 0.932 local terms energy: -131.678982 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -578.696306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895547 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.001 local terms energy: -168.418659 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.290 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -582.514612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616582 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.001 local terms energy: -172.437370 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -565.753055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898896 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.000 local terms energy: -166.588901 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.560474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940570 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.281 local terms energy: -147.419719 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.947 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: 274 Temperature: 1.100000 Total energy: -561.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342461 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.005 local terms energy: -164.896068 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -534.258524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.258524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.470866 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.003 local terms energy: -147.069184 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -552.095678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.727325 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.001 local terms energy: -151.604767 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -517.959407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.959407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701369 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.011 local terms energy: -136.545958 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.752 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -477.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.259864 (E_RNA) where: Base-Base interactions energy: -352.386 where: short stacking energy: -126.326 Base-Backbone interact. energy: 0.991 local terms energy: -127.971101 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -435.768825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.768825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210730 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.731 local terms energy: -122.023539 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -580.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516832 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.009 local terms energy: -165.318419 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.760 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -580.835823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969003 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.041 local terms energy: -154.985228 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.715215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855087 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.001 local terms energy: -155.556525 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.663 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -555.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987451 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.006 local terms energy: -153.605459 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -546.127366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658987 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.002 local terms energy: -157.809267 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -553.130288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585934 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.008 local terms energy: -147.050965 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -534.315284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.315284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732003 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.001 local terms energy: -144.724012 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -516.620773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.620773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.821536 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.001 local terms energy: -136.350572 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -473.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.352399 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.121 local terms energy: -120.950423 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -471.373617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.373617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016532 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -121.055 Base-Backbone interact. energy: 0.149 local terms energy: -138.805690 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -579.033883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176576 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.011 local terms energy: -166.259906 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -576.090838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296854 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.650 local terms energy: -164.656001 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.767 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -569.182862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.502001 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.004 local terms energy: -155.114691 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -45.543 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -561.733080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439772 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.007 local terms energy: -159.208598 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.901 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -549.576291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724210 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.000 local terms energy: -150.512571 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -547.479555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042787 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.003 local terms energy: -159.505562 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -531.961206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.961206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.489686 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.000 local terms energy: -143.873407 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -528.766827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.766827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921420 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.003 local terms energy: -135.993694 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -459.882497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.882497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.409883 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -116.670 Base-Backbone interact. energy: 1.364 local terms energy: -132.953615 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -440.464342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.464342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207105 (E_RNA) where: Base-Base interactions energy: -314.417 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.213 local terms energy: -131.577280 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -585.989578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128111 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.000 local terms energy: -163.309067 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -578.337020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.337020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.556889 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.000 local terms energy: -162.493917 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -561.987942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129411 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -148.038 Base-Backbone interact. energy: 0.865 local terms energy: -157.978370 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.784 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -551.797057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129120 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.001 local terms energy: -144.142630 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -550.260125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566244 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.002 local terms energy: -141.671085 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -540.021458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173341 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.003 local terms energy: -150.973070 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -543.168676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.168676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734296 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.002 local terms energy: -159.202443 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -546.576179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963107 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.002 local terms energy: -152.343560 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -466.960550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.960550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.958350 (E_RNA) where: Base-Base interactions energy: -346.395 where: short stacking energy: -126.219 Base-Backbone interact. energy: 0.743 local terms energy: -123.306856 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 1.998 (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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -471.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918119 (E_RNA) where: Base-Base interactions energy: -338.912 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.390 local terms energy: -134.615834 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -586.609077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751245 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.530856 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.624 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -579.311226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552521 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.001 local terms energy: -163.772256 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -565.909703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363837 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.167102 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.055 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -557.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832604 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.032 local terms energy: -149.210395 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.485 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -556.521841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852527 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.290 local terms energy: -158.701018 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -538.462116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.462116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.815032 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.002 local terms energy: -149.603756 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -539.894939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.734950 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.614 local terms energy: -141.952251 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -534.071731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.071731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666996 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.016 local terms energy: -151.041869 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -460.150221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.150221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.442024 (E_RNA) where: Base-Base interactions energy: -335.454 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.260 local terms energy: -127.727910 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -467.749329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.255905 (E_RNA) where: Base-Base interactions energy: -352.472 where: short stacking energy: -132.970 Base-Backbone interact. energy: 0.334 local terms energy: -117.117893 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -585.237201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504664 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.001 local terms energy: -171.607643 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.506 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -573.889803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030396 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.002 local terms energy: -160.915289 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.698 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.115580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.618136 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.001 local terms energy: -169.170637 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -569.568391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864048 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -154.831383 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -543.872910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745440 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.145 local terms energy: -153.576879 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -553.012293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299920 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.001 local terms energy: -146.191127 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -542.354823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633048 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.415 local terms energy: -148.185567 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -533.385591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599674 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.007 local terms energy: -150.792211 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -475.412163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.412163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.633458 (E_RNA) where: Base-Base interactions energy: -350.738 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.377 local terms energy: -127.518838 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -471.511460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.511460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.634720 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -127.168 Base-Backbone interact. energy: 0.780 local terms energy: -123.775750 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -575.869039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.869039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988928 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.001 local terms energy: -163.086783 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -570.800882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.339039 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.001 local terms energy: -165.336930 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -566.446978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982287 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.000 local terms energy: -158.510190 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -564.202813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503396 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.002 local terms energy: -168.115287 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -52.089 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -558.776969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.776969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057788 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.002 local terms energy: -153.583569 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.824 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -549.823712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224337 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.001 local terms energy: -156.282875 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -47.924 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: 280 Temperature: 1.200000 Total energy: -543.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056528 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.009 local terms energy: -157.556662 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -520.283133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.283133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.568238 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.249 local terms energy: -139.708956 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.609 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: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -473.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.805842 (E_RNA) where: Base-Base interactions energy: -351.338 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.013 local terms energy: -124.455477 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.330 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -468.046990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.379375 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.288 local terms energy: -123.731213 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -574.560081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619742 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.001 local terms energy: -153.421515 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -48.055 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -575.997097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252530 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.006 local terms energy: -167.976227 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -563.215781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664238 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.238 local terms energy: -150.820460 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -557.338655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869193 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.001 local terms energy: -154.820208 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -545.564883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938836 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.003 local terms energy: -152.442870 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.437 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -555.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493613 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.001 local terms energy: -152.392681 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -537.406033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.406033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.640483 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.002 local terms energy: -146.651693 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -524.527612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.958045 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -143.874 Base-Backbone interact. energy: 1.195 local terms energy: -136.774644 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -452.356492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002741 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.096 local terms energy: -113.023213 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -434.875828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.875828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.572198 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.149 local terms energy: -128.287362 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -584.433244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673799 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.001 local terms energy: -163.820023 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -53.127 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -573.805348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102311 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.484507 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.418 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -573.792712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139819 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.000 local terms energy: -168.699410 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.970 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -564.944763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450361 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.001 local terms energy: -159.262543 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.238 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -549.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123654 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.007 local terms energy: -149.249235 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.612 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: 282 Temperature: 1.150000 Total energy: -551.242565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763668 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.625307 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -533.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.576919 (E_RNA) where: Base-Base interactions energy: -393.166 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.019 local terms energy: -140.391222 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -50.746 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -515.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347732 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.182 local terms energy: -132.291074 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.237 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -467.909681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.909681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252919 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.106 local terms energy: -125.137269 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -444.532450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.681388 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -119.641 Base-Backbone interact. energy: 0.053 local terms energy: -122.090667 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 4.149 (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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -584.208480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667468 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -171.466117 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.502 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -569.888009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.888009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.027141 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.243 local terms energy: -152.408837 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -570.537348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924457 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.003 local terms energy: -160.793353 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -556.374056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894314 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.212 local terms energy: -150.698868 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.520 (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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -555.657125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.657125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833139 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.000 local terms energy: -154.649435 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.745 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -557.446533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536167 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.003 local terms energy: -160.232216 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.014 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -538.601581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.601581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092119 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.013 local terms energy: -145.387292 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -524.123742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.123742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.737136 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.124 local terms energy: -137.678302 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -468.194588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.194588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.246405 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.009 local terms energy: -129.448026 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -37.844 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -439.356105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.356105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976528 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -114.610 Base-Backbone interact. energy: 0.266 local terms energy: -124.667630 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -587.686888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017393 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.003 local terms energy: -169.908676 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -570.701810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.701810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940902 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.000 local terms energy: -161.858043 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -559.738225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957137 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -156.384 Base-Backbone interact. energy: 0.225 local terms energy: -150.232989 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -565.930657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370881 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.008 local terms energy: -165.727922 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -51.689 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: 284 Temperature: 1.100000 Total energy: -550.820382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.820382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909490 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.003 local terms energy: -142.408650 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -551.342089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.589174 (E_RNA) where: Base-Base interactions energy: -402.730 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.042 local terms energy: -148.816906 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.426 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: 284 Temperature: 1.200000 Total energy: -537.826470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.012030 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.034 local terms energy: -146.679723 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -533.271559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748785 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.179 local terms energy: -134.744199 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -449.551666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.551666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.555843 (E_RNA) where: Base-Base interactions energy: -332.214 where: short stacking energy: -118.293 Base-Backbone interact. energy: 0.120 local terms energy: -120.423872 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -453.339440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966419 (E_RNA) where: Base-Base interactions energy: -339.932 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.045 local terms energy: -114.989879 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -578.363752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445661 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.003 local terms energy: -159.050489 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -576.756011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917683 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.000 local terms energy: -165.318728 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.490 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: 285 Temperature: 1.000000 Total energy: -563.047246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539673 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.239 local terms energy: -147.293018 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -566.002739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439193 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.006 local terms energy: -154.870337 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -565.357862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534739 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.293 local terms energy: -162.237832 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -544.389164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255182 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.005 local terms energy: -152.988131 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -45.235 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -541.320671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.436799 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.009 local terms energy: -144.314834 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.400 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -535.148297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.541558 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.008 local terms energy: -153.878767 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -452.720256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.720256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.850213 (E_RNA) where: Base-Base interactions energy: -331.317 where: short stacking energy: -127.659 Base-Backbone interact. energy: 0.052 local terms energy: -127.585558 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 6.130 (S_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: 285 Temperature: 1.350000 Total energy: -454.056663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154593 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -125.481 Base-Backbone interact. energy: 0.303 local terms energy: -128.327405 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -37.690 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -582.445631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.445631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653663 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.000 local terms energy: -159.218930 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -564.580217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767835 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.001 local terms energy: -155.436017 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -565.944960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476273 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.027 local terms energy: -149.714253 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -560.822869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618167 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.001 local terms energy: -158.184038 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -561.683406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951941 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.002 local terms energy: -155.113840 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.949 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: 286 Temperature: 1.150000 Total energy: -532.788701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.788701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994921 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.002 local terms energy: -139.305097 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -46.097 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -545.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260320 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.374 local terms energy: -152.407758 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.184 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -531.209945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594609 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.007 local terms energy: -139.592322 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -469.525912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.525912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286557 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.409 local terms energy: -127.084656 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -453.194870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.194870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286031 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.203 local terms energy: -121.623424 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -581.008414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157055 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.043 local terms energy: -165.231842 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -566.695498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969253 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.100468 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.510 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -559.641249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.641249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953359 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.005 local terms energy: -158.864430 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -554.261371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.261371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532695 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.124 local terms energy: -156.924975 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -559.150944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081406 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.001 local terms energy: -153.077554 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -543.463834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.945577 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.001 local terms energy: -145.359831 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -541.999388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438808 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.002 local terms energy: -150.273419 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -522.787303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312903 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -145.063 Base-Backbone interact. energy: 0.861 local terms energy: -140.514093 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.496 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -477.793657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.793657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.593353 (E_RNA) where: Base-Base interactions energy: -343.040 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.110 local terms energy: -135.443226 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -35.651 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -450.206059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.206059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.747408 (E_RNA) where: Base-Base interactions energy: -333.288 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.258 local terms energy: -125.201323 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -588.648749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866391 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.020 local terms energy: -171.796248 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -48.675 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -576.145029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462800 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.122 local terms energy: -167.772259 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -573.369670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564601 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.002 local terms energy: -155.975246 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.492 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -562.492038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880733 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.000 local terms energy: -154.726606 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.563 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -552.598760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757354 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.002 local terms energy: -156.041003 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.530 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -547.906610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.906610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303288 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.005 local terms energy: -140.911477 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -535.940092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.940092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451716 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.001 local terms energy: -144.653157 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.467 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -541.275542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.752428 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.007 local terms energy: -147.910597 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -469.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.707590 (E_RNA) where: Base-Base interactions energy: -338.705 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.087 local terms energy: -131.914750 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -427.222475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.222475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.298574 (E_RNA) where: Base-Base interactions energy: -338.750 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.409 local terms energy: -96.139515 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -1.366 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.399750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568797 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.239 local terms energy: -161.114800 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -576.078773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285107 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.002 local terms energy: -156.531951 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.206 (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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -569.320722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849428 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.001 local terms energy: -172.883976 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -554.538928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655953 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.008 local terms energy: -147.169383 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.408 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -555.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565812 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.000 local terms energy: -146.441008 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -544.965033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.965033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460192 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.003 local terms energy: -148.356225 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.787 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -548.095629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.095629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.530024 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.001 local terms energy: -150.986332 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.037 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -521.860861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098582 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.013 local terms energy: -137.801220 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -469.640713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.617834 (E_RNA) where: Base-Base interactions energy: -341.455 where: short stacking energy: -124.060 Base-Backbone interact. energy: 0.104 local terms energy: -132.266458 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -428.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.293092 (E_RNA) where: Base-Base interactions energy: -309.634 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.355 local terms energy: -126.304193 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -580.572463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970091 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.002 local terms energy: -162.489763 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -50.052 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -574.523579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751860 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.001 local terms energy: -165.899114 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.852 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -562.178541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461540 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.004 local terms energy: -154.590292 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -557.091260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366932 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.165 local terms energy: -150.342143 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.507 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -556.635360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.635360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941072 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.281 local terms energy: -158.759708 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -554.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.347769 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.559613 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -541.651763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073814 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.001 local terms energy: -153.570109 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -510.855788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457022 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.027 local terms energy: -132.459802 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -438.472819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.472819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.656240 (E_RNA) where: Base-Base interactions energy: -328.075 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.493 local terms energy: -118.088093 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 8.183 (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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -445.080158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.080158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026274 (E_RNA) where: Base-Base interactions energy: -315.523 where: short stacking energy: -119.365 Base-Backbone interact. energy: -0.038 local terms energy: -134.465659 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -580.666060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720690 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -171.093123 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -565.758324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994356 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.002 local terms energy: -155.607886 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -572.973874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202864 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.001 local terms energy: -158.955146 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -560.604120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814581 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.001 local terms energy: -151.354526 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -549.251508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.608562 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -147.444773 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -552.220838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693035 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.003 local terms energy: -145.810581 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -540.129690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.433830 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.002 local terms energy: -146.764757 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.494 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -521.842778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471874 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.001 local terms energy: -138.351909 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -432.995317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.995317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.597425 (E_RNA) where: Base-Base interactions energy: -311.722 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.579 local terms energy: -133.296800 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 12.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -436.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.061237 (E_RNA) where: Base-Base interactions energy: -318.349 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.145 local terms energy: -119.567319 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -36.996 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -578.354624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540180 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.000 local terms energy: -161.727349 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -570.605060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844169 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.011 local terms energy: -161.247273 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -571.743769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796101 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.000 local terms energy: -162.113646 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -559.369302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545180 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.002 local terms energy: -155.901061 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.847 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: 292 Temperature: 1.100000 Total energy: -574.866190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341177 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.281 local terms energy: -168.768107 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.071 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: 292 Temperature: 1.150000 Total energy: -545.414313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187453 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.003 local terms energy: -152.996034 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -542.583599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.854720 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.001 local terms energy: -148.916000 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -520.901990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.901990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373069 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.072 local terms energy: -127.960386 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -447.391360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.391360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.819042 (E_RNA) where: Base-Base interactions energy: -325.719 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.843 local terms energy: -124.257435 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -384.167392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.796617 (E_RNA) where: Base-Base interactions energy: -293.788 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.621 local terms energy: -97.387149 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -575.947048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282310 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.116 local terms energy: -161.725050 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -577.145707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654603 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.577 local terms energy: -168.560052 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -567.738432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076213 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.012 local terms energy: -159.626196 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.680 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -562.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176704 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.012 local terms energy: -156.274474 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -552.832425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.456301 (E_RNA) where: Base-Base interactions energy: -387.622 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.281 local terms energy: -165.553953 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.959 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -548.758619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003729 (E_RNA) where: Base-Base interactions energy: -391.654 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.007 local terms energy: -157.341996 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.857 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -528.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481118 (E_RNA) where: Base-Base interactions energy: -386.797 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.247 local terms energy: -142.437243 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -49.062 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -535.022339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632327 (E_RNA) where: Base-Base interactions energy: -391.148 where: short stacking energy: -142.952 Base-Backbone interact. energy: 0.667 local terms energy: -145.205193 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -473.006389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308525 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -128.992 Base-Backbone interact. energy: -0.059 local terms energy: -131.732199 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -375.451214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.451214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.024910 (E_RNA) where: Base-Base interactions energy: -277.733 where: short stacking energy: -97.387 Base-Backbone interact. energy: 0.332 local terms energy: -109.623897 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -581.176503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321932 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -161.355 Base-Backbone interact. energy: 1.631 local terms energy: -159.249338 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -569.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367864 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.047 local terms energy: -163.385248 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -569.790760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223758 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.002 local terms energy: -158.716032 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -562.475589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228231 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.006 local terms energy: -159.824509 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.398 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -553.667626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.667626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184962 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.291 local terms energy: -149.139812 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -552.134912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196352 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.001 local terms energy: -152.269305 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.152 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -552.796135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320758 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.000 local terms energy: -159.497317 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -52.024 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: 294 Temperature: 1.250000 Total energy: -540.711019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.915251 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.024 local terms energy: -154.739851 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -458.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.607840 (E_RNA) where: Base-Base interactions energy: -336.790 where: short stacking energy: -131.509 Base-Backbone interact. energy: 0.188 local terms energy: -127.005957 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -379.178302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.178302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.036130 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -101.220 Base-Backbone interact. energy: 0.091 local terms energy: -126.098414 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -584.986203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162650 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.001 local terms energy: -165.026479 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.393 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: 295 Temperature: 0.950000 Total energy: -577.993356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323053 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.000 local terms energy: -165.674077 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -569.254627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.931491 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -155.418482 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -557.800629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900886 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.123 local terms energy: -152.928034 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -548.087641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473592 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.001 local terms energy: -147.695543 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -554.314683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.314683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771707 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.007 local terms energy: -166.105170 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -536.486384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.486384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.075292 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.002 local terms energy: -145.351607 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -529.603627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399384 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.015 local terms energy: -145.147352 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -457.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.286484 (E_RNA) where: Base-Base interactions energy: -330.452 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.189 local terms energy: -131.347307 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -359.440067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.440067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.188160 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -101.221 Base-Backbone interact. energy: 0.875 local terms energy: -104.810183 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -586.077251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210016 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.012 local terms energy: -168.570796 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -569.721648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.157638 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.658649 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -571.687041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052878 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.157 local terms energy: -162.887405 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -555.769486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922627 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.009 local terms energy: -154.967430 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -553.031401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429188 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.000 local terms energy: -153.957180 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -548.114438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457868 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.004 local terms energy: -151.795874 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -542.045598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611427 (E_RNA) where: Base-Base interactions energy: -392.869 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.741458 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -45.747 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -529.743679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.498520 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.220 local terms energy: -147.736811 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -467.476459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.476459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406428 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -130.658 Base-Backbone interact. energy: 1.063 local terms energy: -132.183477 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -39.604 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -397.175508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.242804 (E_RNA) where: Base-Base interactions energy: -295.723 where: short stacking energy: -107.570 Base-Backbone interact. energy: -1.009 local terms energy: -110.511620 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 10.067 (S_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: 297 Temperature: 0.900000 Total energy: -581.321800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753086 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.001 local terms energy: -172.508298 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -576.256420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441937 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.240 local terms energy: -167.832492 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.495 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -566.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528454 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.001 local terms energy: -163.474566 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.637 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: 297 Temperature: 1.050000 Total energy: -558.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.992878 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.002 local terms energy: -150.426846 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -555.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212728 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.576 local terms energy: -142.290037 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -552.776963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105238 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.006 local terms energy: -142.302342 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.861 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -539.007093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.007093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422998 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.157 local terms energy: -151.951599 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -523.985589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.985589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.657004 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -147.349 Base-Backbone interact. energy: 0.774 local terms energy: -136.944955 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -46.574 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -472.603394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609837 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.364 local terms energy: -123.179702 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 5.006 (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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -377.495317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.495317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.579786 (E_RNA) where: Base-Base interactions energy: -286.933 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.365 local terms energy: -100.282071 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 10.084 (S_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: 298 Temperature: 0.900000 Total energy: -582.138540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210926 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.000 local terms energy: -166.140891 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -566.595919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759962 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.003 local terms energy: -155.930756 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -571.119442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304559 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.041 local terms energy: -162.208537 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -560.705276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288563 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -150.032637 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.744 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: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -548.902669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.902669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376242 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.002 local terms energy: -136.977661 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -554.635915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960655 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.002 local terms energy: -144.617963 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -533.966231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.966231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.372472 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.007 local terms energy: -158.754163 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -539.361786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814906 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.002 local terms energy: -148.906558 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.556 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -382.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231940 (E_RNA) where: Base-Base interactions energy: -284.902 where: short stacking energy: -104.137 Base-Backbone interact. energy: -0.600 local terms energy: -104.729751 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -454.344804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.344804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.085244 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.227 local terms energy: -117.361234 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -37.093 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -581.032863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558528 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.001 local terms energy: -168.412629 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -581.590661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726881 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.157 local terms energy: -164.227600 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -572.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962557 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.000 local terms energy: -160.714987 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -559.711704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144699 (E_RNA) where: Base-Base interactions energy: -405.330 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.084 local terms energy: -156.962398 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -557.099196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306366 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.001 local terms energy: -147.795599 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.052 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -551.253322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598604 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.156 local terms energy: -150.069386 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -542.619811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.619811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978250 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.000 local terms energy: -148.888960 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -539.136050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471662 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.001 local terms energy: -147.603741 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.535 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -403.313326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.313326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.873748 (E_RNA) where: Base-Base interactions energy: -299.704 where: short stacking energy: -116.998 Base-Backbone interact. energy: -1.305 local terms energy: -113.864309 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -448.162988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.162988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257541 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -125.609 Base-Backbone interact. energy: 0.302 local terms energy: -120.913093 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 7.095 (S_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: 300 Temperature: 0.900000 Total energy: -581.054918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429387 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.003 local terms energy: -160.071445 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -577.953393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163833 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.001 local terms energy: -162.181873 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -561.897943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309846 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.002 local terms energy: -157.934226 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -561.061650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312440 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.001 local terms energy: -154.060457 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -48.622 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -559.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084746 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.156 local terms energy: -165.005162 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -550.140191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729140 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.000 local terms energy: -155.774808 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -547.624086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012370 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.170 local terms energy: -154.188982 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -532.307644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.307644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.888739 (E_RNA) where: Base-Base interactions energy: -386.992 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.002 local terms energy: -145.894461 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.126 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -479.964538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516209 (E_RNA) where: Base-Base interactions energy: -361.113 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.664 local terms energy: -119.739021 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -389.718875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.718875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.519082 (E_RNA) where: Base-Base interactions energy: -283.488 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.178 local terms energy: -114.852978 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -582.159758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577333 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.002 local terms energy: -165.768109 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -562.106410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271686 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.017 local terms energy: -157.245812 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.448 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -568.829654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890276 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.005 local terms energy: -160.369563 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -566.105964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.611411 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.652208 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -552.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902831 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.006 local terms energy: -149.817170 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -549.334296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910944 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.001 local terms energy: -142.776453 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -547.825860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472290 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -147.622 Base-Backbone interact. energy: 0.137 local terms energy: -152.281427 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -533.483751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734835 (E_RNA) where: Base-Base interactions energy: -381.362 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.014 local terms energy: -152.358738 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -452.832244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.832244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.693123 (E_RNA) where: Base-Base interactions energy: -338.291 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.731 local terms energy: -115.671475 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -379.644681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.114602 (E_RNA) where: Base-Base interactions energy: -292.950 where: short stacking energy: -98.997 Base-Backbone interact. energy: -0.454 local terms energy: -97.711304 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -580.161554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346104 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.002 local terms energy: -162.705284 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -51.218 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -576.023876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259608 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.123 local terms energy: -168.496106 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -568.539989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058455 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -158.629391 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -557.552278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.552278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797329 (E_RNA) where: Base-Base interactions energy: -395.551 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.040 local terms energy: -163.205603 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.085 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -558.771431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.771431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080726 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.636892 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -542.299565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.299565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.564664 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.190 local terms energy: -160.304753 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -540.607420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918163 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.054 local terms energy: -142.168646 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.083 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -529.014928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143056 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.009 local terms energy: -148.625044 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -489.909354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.909354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573738 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -129.054 Base-Backbone interact. energy: -1.626 local terms energy: -133.739180 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -37.517 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -374.763105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.763105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.706111 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -90.566 Base-Backbone interact. energy: 1.164 local terms energy: -121.325550 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -581.363244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013372 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -158.408 Base-Backbone interact. energy: 0.089 local terms energy: -166.580899 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -575.481304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567780 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.001 local terms energy: -159.173190 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -571.795234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093464 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.042 local terms energy: -160.157883 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -557.509260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948957 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.003 local terms energy: -153.525132 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -543.360270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.446491 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -155.760 Base-Backbone interact. energy: 0.418 local terms energy: -146.737610 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -546.008858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723767 (E_RNA) where: Base-Base interactions energy: -392.571 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.002 local terms energy: -154.446855 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -536.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311600 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.001 local terms energy: -144.968331 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -529.244766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837708 (E_RNA) where: Base-Base interactions energy: -392.751 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.001 local terms energy: -137.085779 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.928 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -475.497816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.497816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251992 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -124.898 Base-Backbone interact. energy: 0.181 local terms energy: -137.917014 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -383.374619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.374619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.777497 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.446 local terms energy: -120.700924 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 12.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -582.358339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664906 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.021 local terms energy: -166.119304 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.099 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -574.334131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409483 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.279 local terms energy: -167.623916 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -576.281066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.281066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503122 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -160.597029 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -556.797377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301927 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.007 local terms energy: -152.067276 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.785 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -554.086531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.086531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538068 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.002 local terms energy: -156.699938 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -547.338409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693371 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.011 local terms energy: -137.841166 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -548.416021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874943 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.004 local terms energy: -157.049916 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -526.573597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.573597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790927 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.135 local terms energy: -141.195769 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -459.235668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.235668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.366518 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -121.585 Base-Backbone interact. energy: 4.174 local terms energy: -129.886207 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -366.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.946364 (E_RNA) where: Base-Base interactions energy: -281.272 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.170 local terms energy: -91.537870 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -577.532378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301925 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.240 local terms energy: -167.061453 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -572.725902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.995077 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.041 local terms energy: -154.841855 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -563.812496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396648 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.214 local terms energy: -157.240593 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -563.714449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844599 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -155.341 Base-Backbone interact. energy: 0.546 local terms energy: -155.860343 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -544.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408339 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.005 local terms energy: -149.475403 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -46.942 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -546.259783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625351 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.001 local terms energy: -156.474968 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.153 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: 305 Temperature: 1.200000 Total energy: -522.490777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895168 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.006 local terms energy: -129.117190 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122862 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.016 local terms energy: -145.686949 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -456.290173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.290173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.635124 (E_RNA) where: Base-Base interactions energy: -342.044 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.742 local terms energy: -119.849095 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -356.068308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.068308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978049 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.789 local terms energy: -107.773709 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 12.910 (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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -582.295185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.601738 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -172.402669 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -575.281599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.281599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428310 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.042 local terms energy: -161.952316 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -560.806408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363747 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.001 local terms energy: -155.316253 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -552.752039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.752039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955096 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.013 local terms energy: -150.607899 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -547.548643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334394 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.001 local terms energy: -150.718072 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.686 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -541.502163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932659 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.012 local terms energy: -148.346656 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -50.046 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -545.459644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907235 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.001 local terms energy: -151.896877 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -528.868460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.868460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.259453 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.089 local terms energy: -142.853012 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -456.386681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.386681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.155356 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -120.569 Base-Backbone interact. energy: 0.190 local terms energy: -121.249483 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -37.891 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -373.382687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.382687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.757552 (E_RNA) where: Base-Base interactions energy: -281.370 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.091 local terms energy: -107.297215 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -582.971031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133559 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.008 local terms energy: -166.449403 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -52.420 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -565.969520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.138702 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.123 local terms energy: -156.196707 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -562.702403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082138 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.018 local terms energy: -156.403522 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -47.988 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: 307 Temperature: 1.050000 Total energy: -549.302826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.385765 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.002 local terms energy: -150.159840 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -561.778947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327509 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.001 local terms energy: -156.797243 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.361 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -542.476303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.476303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472407 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.002 local terms energy: -146.496575 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.527 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -546.746472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185629 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.001 local terms energy: -153.190813 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -538.000714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.746149 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.025 local terms energy: -142.175437 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -454.207774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.013078 (E_RNA) where: Base-Base interactions energy: -338.066 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.090 local terms energy: -119.857557 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -379.317071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.317071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.479562 (E_RNA) where: Base-Base interactions energy: -282.500 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.798 local terms energy: -104.181428 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 8.162 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -580.236902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812573 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.156 local terms energy: -175.109687 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -578.380894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730502 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.284 local terms energy: -165.585731 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -555.581957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.334786 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -148.249 Base-Backbone interact. energy: 0.773 local terms energy: -160.087318 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.759 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: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -558.099137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697278 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.001 local terms energy: -156.579508 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -543.245569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.245569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.527599 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.010 local terms energy: -145.731211 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -544.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141179 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.000 local terms energy: -154.343446 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.567 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -538.338436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762537 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.300 local terms energy: -153.290769 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.191 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -542.325813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718568 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.001 local terms energy: -149.973438 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -461.748182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.748182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.626620 (E_RNA) where: Base-Base interactions energy: -339.819 where: short stacking energy: -117.673 Base-Backbone interact. energy: -1.026 local terms energy: -121.781392 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -365.854869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.854869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348433 (E_RNA) where: Base-Base interactions energy: -276.059 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.161 local terms energy: -100.127889 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -580.738502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964582 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.001 local terms energy: -159.542189 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -574.699849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.889747 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.100 local terms energy: -162.219879 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -563.552549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.180017 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.415477 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -554.294117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535903 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.293 local terms energy: -152.938512 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.312 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -546.817915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.817915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179685 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.439 local terms energy: -147.761105 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -546.230823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777760 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.910 local terms energy: -155.245834 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.182 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -545.945287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.945287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.075787 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.001 local terms energy: -145.997706 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -52.796 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -526.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502800 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.001 local terms energy: -142.219686 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -474.457075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.457075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.464495 (E_RNA) where: Base-Base interactions energy: -357.638 where: short stacking energy: -136.516 Base-Backbone interact. energy: 3.135 local terms energy: -123.961007 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -40.150 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -362.801950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.801950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.630947 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.416 local terms energy: -105.064409 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -582.992135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064745 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.001 local terms energy: -162.969230 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -575.629791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462486 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.031 local terms energy: -168.654554 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -566.633885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912197 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.280 local terms energy: -167.474978 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -557.173656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.173656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482450 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.017 local terms energy: -157.699046 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -539.902668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830341 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.001 local terms energy: -147.955378 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -545.665447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996052 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.002 local terms energy: -152.992301 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.477 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -546.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.990873 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.001 local terms energy: -150.942960 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -50.134 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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -541.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844647 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.005 local terms energy: -148.732488 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -476.518028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.346275 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -125.516 Base-Backbone interact. energy: 3.383 local terms energy: -131.049699 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -402.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.320146 (E_RNA) where: Base-Base interactions energy: -293.332 where: short stacking energy: -105.509 Base-Backbone interact. energy: -1.723 local terms energy: -113.265251 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -582.932763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.932763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572437 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -155.178 Base-Backbone interact. energy: 0.038 local terms energy: -168.410014 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -50.530 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -566.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845594 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.002 local terms energy: -165.607743 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -562.053921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.053921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230079 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.037 local terms energy: -153.650974 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.317 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -543.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918583 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.212 local terms energy: -151.738841 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -552.117650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.117650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614412 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.009 local terms energy: -149.225279 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.591 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -564.059606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593161 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.004 local terms energy: -162.615708 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -539.487170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.487170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.411681 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.125 local terms energy: -142.284303 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -532.432315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853102 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.024 local terms energy: -140.510354 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -477.694333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.694333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016170 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -128.476 Base-Backbone interact. energy: 3.591 local terms energy: -130.505877 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -424.114967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.114967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.427910 (E_RNA) where: Base-Base interactions energy: -318.919 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.105 local terms energy: -109.403697 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -579.556117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.662268 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.000 local terms energy: -172.131753 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -567.963816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364371 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.001 local terms energy: -155.807295 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -553.319828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453754 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.294 local terms energy: -158.061548 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -562.086002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.508434 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.988076 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -557.202907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710064 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.003 local terms energy: -153.600182 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -537.744518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.234951 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.001 local terms energy: -151.724462 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -540.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418327 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.002 local terms energy: -145.385182 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -525.142361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.142361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715124 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.002 local terms energy: -128.983208 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -470.671590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.671590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.717448 (E_RNA) where: Base-Base interactions energy: -344.838 where: short stacking energy: -117.380 Base-Backbone interact. energy: 1.665 local terms energy: -128.543635 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -399.821061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.821061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417119 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.044 local terms energy: -122.254951 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -582.264870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804188 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.004 local terms energy: -167.410819 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -50.323 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -574.989316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550392 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.000 local terms energy: -164.895604 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -551.148102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.364939 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.001 local terms energy: -152.673248 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.677 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -556.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664540 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.006 local terms energy: -152.316788 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -551.020125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454483 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.054 local terms energy: -155.612363 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -51.270 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: 313 Temperature: 1.150000 Total energy: -539.267172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458299 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.001 local terms energy: -145.676947 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -45.787 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -542.069012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233174 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.123 local terms energy: -153.104562 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.455 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -547.349186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015115 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.171533 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -486.011648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.011648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999483 (E_RNA) where: Base-Base interactions energy: -365.555 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.941 local terms energy: -120.503130 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -41.758 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -417.763052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.763052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.233151 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.032 local terms energy: -110.285529 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -579.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366972 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.043 local terms energy: -161.482318 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.526 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -571.869847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003925 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.000 local terms energy: -159.952614 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -551.842336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.231117 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.290 local terms energy: -147.485443 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -46.708 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -556.073007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.073007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411347 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.158 local terms energy: -147.807925 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -539.280863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349639 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.005 local terms energy: -150.371491 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -543.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.977113 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.004 local terms energy: -141.125452 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -536.160089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.922047 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.116 local terms energy: -141.216914 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.489 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -533.754294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.754294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136192 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.003 local terms energy: -136.426357 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -46.671 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -480.059501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.059501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670925 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -129.619 Base-Backbone interact. energy: -1.375 local terms energy: -127.113525 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.611 (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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -416.362193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.362193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.152838 (E_RNA) where: Base-Base interactions energy: -312.031 where: short stacking energy: -108.733 Base-Backbone interact. energy: -1.021 local terms energy: -106.101518 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -583.326961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717540 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.001 local terms energy: -170.753703 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -570.726571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984461 (E_RNA) where: Base-Base interactions energy: -409.591 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.239 local terms energy: -161.153873 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -564.395904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621395 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.004 local terms energy: -155.966800 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -558.713295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273058 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.244 local terms energy: -151.091635 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -46.839 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -540.309176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795233 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.052 local terms energy: -147.715797 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -556.375678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655212 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.852272 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.271 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: 315 Temperature: 1.200000 Total energy: -543.575172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.575172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011645 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.008 local terms energy: -144.378094 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -539.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964400 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.009 local terms energy: -145.283203 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -50.305 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -459.550249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.550249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.367716 (E_RNA) where: Base-Base interactions energy: -341.874 where: short stacking energy: -115.758 Base-Backbone interact. energy: 0.032 local terms energy: -120.525056 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -431.917144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.917144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.667108 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.164 local terms energy: -114.080289 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -578.916470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268504 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.007 local terms energy: -167.419161 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -575.787778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934976 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.002 local terms energy: -158.589683 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -565.980837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615719 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.293 local terms energy: -158.233591 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -560.667339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.667339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028008 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.002 local terms energy: -160.402691 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -547.524285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.524285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670336 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.001 local terms energy: -147.449555 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -553.395897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509764 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.006 local terms energy: -159.418279 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -538.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688775 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -153.432 Base-Backbone interact. energy: 1.691 local terms energy: -148.697723 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.393 (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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -523.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779582 (E_RNA) where: Base-Base interactions energy: -382.103 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.003 local terms energy: -141.715585 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -429.622046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.622046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.241224 (E_RNA) where: Base-Base interactions energy: -307.490 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.121 local terms energy: -124.630170 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -485.684452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.684452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435358 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -125.687 Base-Backbone interact. energy: -0.592 local terms energy: -144.084416 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.595 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -586.079059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421809 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.002 local terms energy: -169.712283 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -584.366154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516070 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.001 local terms energy: -165.360200 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -568.785417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920634 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.007 local terms energy: -159.887932 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -549.683546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716876 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.003 local terms energy: -150.000049 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.232 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: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -554.137947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509581 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.126 local terms energy: -151.759869 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.601 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -551.608156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.608156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047149 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -152.744 Base-Backbone interact. energy: 0.082 local terms energy: -152.666850 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -49.846 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -536.893524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.893524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459477 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.251 local terms energy: -148.665491 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -540.228507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328095 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.003 local terms energy: -142.388862 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.496 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -426.608660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.608660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.120401 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.497 local terms energy: -121.715717 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -465.454850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.454850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.762635 (E_RNA) where: Base-Base interactions energy: -341.901 where: short stacking energy: -117.460 Base-Backbone interact. energy: -1.464 local terms energy: -125.397554 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.745 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -582.109720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641538 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.003 local terms energy: -167.268184 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -585.273981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.273981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503236 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.575 local terms energy: -166.864168 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.192 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -570.981735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176269 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.014 local terms energy: -154.636375 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.538 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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -561.019429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260521 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.002 local terms energy: -158.126600 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -540.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.994962 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.577 local terms energy: -144.608690 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.796 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -541.649648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024212 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.003 local terms energy: -144.065599 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -535.788209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154057 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.005 local terms energy: -139.755452 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.798 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -536.304756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707226 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.012 local terms energy: -146.947257 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.199 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -471.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289673 (E_RNA) where: Base-Base interactions energy: -347.305 where: short stacking energy: -129.949 Base-Backbone interact. energy: 0.066 local terms energy: -126.050271 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -416.474580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.474580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.729161 (E_RNA) where: Base-Base interactions energy: -299.214 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.054 local terms energy: -124.460710 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -578.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261072 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.005 local terms energy: -164.308375 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -571.527765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809843 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.005 local terms energy: -155.902851 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -568.106688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832602 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.001 local terms energy: -168.325639 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -548.608728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962459 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.005 local terms energy: -150.947203 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -563.394145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618445 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.000 local terms energy: -154.407101 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -526.679448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114340 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.109 local terms energy: -135.147609 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.665 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -537.517062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777191 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.045 local terms energy: -132.882678 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -530.630948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.630948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076930 (E_RNA) where: Base-Base interactions energy: -384.860 where: short stacking energy: -137.925 Base-Backbone interact. energy: -0.128 local terms energy: -146.144046 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.446 (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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -474.764899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.764899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.473475 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.289 local terms energy: -117.381962 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.760 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -373.543561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.543561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.688217 (E_RNA) where: Base-Base interactions energy: -283.359 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.131 local terms energy: -103.198101 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -585.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315498 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.174 local terms energy: -161.200982 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -49.828 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -568.435813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697614 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.003 local terms energy: -159.621833 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -569.051037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393321 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.012 local terms energy: -168.762788 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -561.137838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287134 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.002 local terms energy: -162.106988 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.740 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -552.913475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.913475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.281912 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.003 local terms energy: -154.834534 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -48.958 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -522.482117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861968 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.280 local terms energy: -138.179893 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -533.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.399656 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.243 local terms energy: -143.503583 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -527.895216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984988 (E_RNA) where: Base-Base interactions energy: -393.020 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.282 local terms energy: -134.682629 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -361.560860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.560860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.682741 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -98.766 Base-Backbone interact. energy: 0.916 local terms energy: -109.873530 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 14.122 (S_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: 320 Temperature: 1.350000 Total energy: -465.809232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.809232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955085 (E_RNA) where: Base-Base interactions energy: -349.355 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.251 local terms energy: -121.349074 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -577.557335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027887 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.001 local terms energy: -170.962748 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -576.500481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.500481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681580 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.001 local terms energy: -167.416869 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.359 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -561.620337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761419 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -155.316 Base-Backbone interact. energy: 0.030 local terms energy: -156.963443 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -560.293949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358204 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.123 local terms energy: -162.262605 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -549.568352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.568352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844052 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.002 local terms energy: -146.125330 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -527.115644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.115644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.317550 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.020 local terms energy: -143.659513 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -528.860135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.860135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419767 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.024 local terms energy: -147.805473 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -532.616338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.529272 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.012 local terms energy: -141.128052 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -394.454014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.454014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.031524 (E_RNA) where: Base-Base interactions energy: -289.999 where: short stacking energy: -105.334 Base-Backbone interact. energy: -1.730 local terms energy: -113.301954 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 10.578 (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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -448.470643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.556234 (E_RNA) where: Base-Base interactions energy: -336.171 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.127 local terms energy: -119.258625 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -581.277297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851968 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.123 local terms energy: -163.168946 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -52.774 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -571.861788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985922 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.002 local terms energy: -164.461569 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -565.101120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.101120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255262 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.157 local terms energy: -156.958849 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -555.862269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352417 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.002 local terms energy: -148.644525 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.490 (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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -533.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.658772 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.090 local terms energy: -152.868812 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.160 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -542.445147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.445147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799140 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.009 local terms energy: -148.152104 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -539.733780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.733780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.935707 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.001 local terms energy: -143.438451 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -519.334630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.334630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831149 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.019 local terms energy: -138.596049 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -458.957107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.182224 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -125.919 Base-Backbone interact. energy: -0.796 local terms energy: -130.291453 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -400.861007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.861007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.506254 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -104.160 Base-Backbone interact. energy: 0.485 local terms energy: -93.755523 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -582.702915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769083 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -169.194942 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -578.128335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308229 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.001 local terms energy: -162.517948 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -566.436026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839160 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.239 local terms energy: -153.089847 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -555.786835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031978 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.995 local terms energy: -155.414171 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.652 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -537.582890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141154 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.241 local terms energy: -146.906368 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -552.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857726 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.004 local terms energy: -155.630215 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -541.492716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124121 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.004 local terms energy: -157.439111 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -522.114859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.114859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466183 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.037 local terms energy: -132.480240 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -471.996987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.996987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.338782 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.849 local terms energy: -124.158370 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -414.467795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.467795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.421373 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.117 local terms energy: -121.960068 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -577.316785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445899 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -162.320766 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -52.390 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -573.328703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473029 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.002 local terms energy: -153.393805 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -573.641571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006766 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.238 local terms energy: -153.941718 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.977171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.373164 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.967346 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -561.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729331 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.010 local terms energy: -155.128685 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -537.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841111 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.015 local terms energy: -145.364225 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -49.300 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: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -531.596385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.331343 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -149.122 Base-Backbone interact. energy: 3.528 local terms energy: -145.125776 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -49.489 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -541.582162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037254 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.002 local terms energy: -147.304436 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -455.454977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.454977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.742898 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.948 local terms energy: -131.618785 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -413.762812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.762812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.527009 (E_RNA) where: Base-Base interactions energy: -304.191 where: short stacking energy: -108.609 Base-Backbone interact. energy: -0.604 local terms energy: -111.732202 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -583.861739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035888 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -166.727264 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -568.766730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005666 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.684028 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -569.471597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638751 (E_RNA) where: Base-Base interactions energy: -403.086 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.001 local terms energy: -166.551350 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -563.574660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684683 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.157 local terms energy: -167.222176 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.865 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -552.614279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879988 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.003 local terms energy: -148.600769 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.391 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -538.130639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.299529 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.004 local terms energy: -140.603831 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.672 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -532.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.478450 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.126 local terms energy: -143.281020 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -542.291810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.965312 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.007 local terms energy: -157.013620 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -455.130090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.130090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.789172 (E_RNA) where: Base-Base interactions energy: -335.694 where: short stacking energy: -120.939 Base-Backbone interact. energy: 0.492 local terms energy: -123.587351 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 3.659 (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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -429.092096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.092096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.575566 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.174 local terms energy: -125.652646 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 11.483 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -577.157809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241797 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.002 local terms energy: -167.707930 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.104 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -573.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072887 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -164.355 Base-Backbone interact. energy: 0.543 local terms energy: -166.629586 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.371 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -583.200191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500984 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.000 local terms energy: -169.997137 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -51.110 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -558.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892564 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.015 local terms energy: -157.180215 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -570.924177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267389 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.000 local terms energy: -163.049966 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.793 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -538.965401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613976 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.029 local terms energy: -152.671200 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -541.175507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.175507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589651 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.000 local terms energy: -138.092711 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -537.637620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.637620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.884478 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.004 local terms energy: -155.353850 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.971 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -475.094220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.094220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.918322 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.742 local terms energy: -131.223327 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -396.196051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.196051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.728746 (E_RNA) where: Base-Base interactions energy: -295.499 where: short stacking energy: -105.637 Base-Backbone interact. energy: 0.847 local terms energy: -109.076578 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 7.533 (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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -583.208016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573878 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -156.422 Base-Backbone interact. energy: 0.078 local terms energy: -169.015758 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -576.732090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850021 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.001 local terms energy: -157.442384 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -564.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048801 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.215 local terms energy: -154.747677 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.553 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -555.663470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.663470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847678 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.004 local terms energy: -151.033532 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -557.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939300 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.001 local terms energy: -149.600869 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -554.298039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.298039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833383 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.000 local terms energy: -153.235355 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -543.440800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.819325 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.016 local terms energy: -140.018997 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -528.325185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.400794 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.002 local terms energy: -144.178561 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.224 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -476.394250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.707662 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.291 local terms energy: -136.039214 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -418.463668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.463668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.957161 (E_RNA) where: Base-Base interactions energy: -293.853 where: short stacking energy: -107.350 Base-Backbone interact. energy: 1.017 local terms energy: -132.120992 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -37.580 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: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -582.008236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235437 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.000 local terms energy: -160.099646 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -572.066726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087063 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.002 local terms energy: -164.975385 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -564.166458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593726 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -150.059 Base-Backbone interact. energy: 0.917 local terms energy: -162.005264 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -560.805236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.932534 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.006 local terms energy: -151.653070 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -563.927902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557647 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.002 local terms energy: -155.806149 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -552.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416580 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.001 local terms energy: -162.579982 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -536.918999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.346868 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.002 local terms energy: -148.115957 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -524.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163788 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.319 local terms energy: -139.831449 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.756 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -474.817107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.300155 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -122.223 Base-Backbone interact. energy: 0.109 local terms energy: -133.357980 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -468.309271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436728 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -120.025 Base-Backbone interact. energy: 1.591 local terms energy: -136.667117 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 5.127 (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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -581.584109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009407 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.001 local terms energy: -159.235511 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -47.578 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -579.539350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736380 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.002 local terms energy: -163.089857 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -562.696487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058331 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.042 local terms energy: -164.185608 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -567.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501612 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.002 local terms energy: -152.422305 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.153 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -552.589492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690501 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.577 local terms energy: -155.646025 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -535.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225486 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.144 local terms energy: -147.383414 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -560.612529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886418 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.002 local terms energy: -161.264036 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -526.953724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.953724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.179431 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.011 local terms energy: -145.556784 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -462.368617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.368617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.596540 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.468 local terms energy: -115.531324 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -463.631484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.631484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280093 (E_RNA) where: Base-Base interactions energy: -337.959 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.719 local terms energy: -129.601702 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -575.051426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192847 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.001 local terms energy: -160.236292 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -570.810069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103722 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.000 local terms energy: -163.995405 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -565.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953123 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.001 local terms energy: -168.259832 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -559.464206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630478 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.004 local terms energy: -150.935345 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -558.261260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017942 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.282 local terms energy: -163.931834 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.165 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: 330 Temperature: 1.150000 Total energy: -549.210164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.575130 (E_RNA) where: Base-Base interactions energy: -402.842 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.006 local terms energy: -146.727141 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -536.355344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192650 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.001 local terms energy: -150.237873 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -526.923303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.923303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443004 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.414 local terms energy: -135.947676 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -474.004361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.819414 (E_RNA) where: Base-Base interactions energy: -341.650 where: short stacking energy: -129.527 Base-Backbone interact. energy: -0.780 local terms energy: -138.390119 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -449.652303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.652303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.144258 (E_RNA) where: Base-Base interactions energy: -333.955 where: short stacking energy: -126.189 Base-Backbone interact. energy: 2.296 local terms energy: -120.485266 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -585.170459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202658 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.006 local terms energy: -159.319830 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.682 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -575.766366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082319 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.051 local terms energy: -165.534401 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -566.225054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735383 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.470910 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.137 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -557.192829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482150 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.030 local terms energy: -155.175143 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -555.007732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.007732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413969 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.001 local terms energy: -160.564342 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -539.248808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826329 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.001 local terms energy: -142.241273 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -548.363400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838166 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.001 local terms energy: -152.166915 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -513.524241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.524241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386544 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.222 local terms energy: -127.794175 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -465.327635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.327635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318743 (E_RNA) where: Base-Base interactions energy: -338.014 where: short stacking energy: -125.989 Base-Backbone interact. energy: -0.483 local terms energy: -131.822018 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -465.611309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.611309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368419 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.806 local terms energy: -122.261554 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -40.925 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -578.606021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234329 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.280 local terms energy: -162.502657 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -576.039510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391306 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.044 local terms energy: -164.624823 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.622 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -576.215805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468271 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.243 local terms energy: -159.574766 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -554.215843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.765011 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.001 local terms energy: -156.696164 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.827 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -552.234033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.234033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555372 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.070 local terms energy: -153.155525 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.874 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -556.015629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577656 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.125 local terms energy: -144.823023 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -47.853 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: 332 Temperature: 1.200000 Total energy: -544.040570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.469223 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.010 local terms energy: -144.303025 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -524.319101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.319101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.086071 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -143.088 Base-Backbone interact. energy: 1.190 local terms energy: -145.476218 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -49.657 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -467.656506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.656506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102821 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.636 local terms energy: -116.100681 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -35.509 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -462.962439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.962439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608210 (E_RNA) where: Base-Base interactions energy: -348.405 where: short stacking energy: -122.273 Base-Backbone interact. energy: -0.093 local terms energy: -115.110852 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -577.595649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792218 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.016 local terms energy: -156.485674 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -574.402926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895073 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.575 local terms energy: -168.456219 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -569.233729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774975 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.638 local terms energy: -160.963445 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -561.202301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564977 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -155.775 Base-Backbone interact. energy: 0.962 local terms energy: -159.210800 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -560.920490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402434 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.017 local terms energy: -164.231504 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -550.208652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519780 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.004 local terms energy: -154.302791 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -543.828483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516584 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.001 local terms energy: -145.939353 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -526.342669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.342669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552547 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.012 local terms energy: -143.102548 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -48.253 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -466.981502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.981502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734661 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -120.241 Base-Backbone interact. energy: 0.059 local terms energy: -123.913080 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.374 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -451.288117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.288117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.312219 (E_RNA) where: Base-Base interactions energy: -340.777 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.642 local terms energy: -113.894088 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -587.752910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026861 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.000 local terms energy: -165.431480 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.167 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -572.942816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431378 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.004 local terms energy: -160.851222 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -563.043604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433457 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.006 local terms energy: -159.211038 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -52.193 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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -561.055421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393712 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.199665 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -50.664 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -561.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462783 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.002 local terms energy: -149.912702 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.407 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -549.563033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842006 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.003 local terms energy: -150.078700 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -46.412 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -525.273392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431261 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.001 local terms energy: -134.178406 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -525.856880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252555 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -142.247 Base-Backbone interact. energy: 0.119 local terms energy: -156.381039 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -484.960009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957441 (E_RNA) where: Base-Base interactions energy: -352.051 where: short stacking energy: -131.397 Base-Backbone interact. energy: 0.104 local terms energy: -135.011138 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.127 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -453.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.314915 (E_RNA) where: Base-Base interactions energy: -328.630 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.141 local terms energy: -125.543667 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -581.447369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606622 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.002 local terms energy: -165.199900 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -567.436209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647582 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.345507 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -568.439528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.439528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.011821 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.124 local terms energy: -161.677807 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -562.590623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112917 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.002 local terms energy: -160.478651 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.988 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -554.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428015 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.002 local terms energy: -155.811769 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.049 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -529.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.496930 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.003 local terms energy: -132.627927 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.142 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -552.265963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736307 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.001 local terms energy: -149.218894 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -522.597967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.597967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324389 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.029 local terms energy: -149.553250 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.726 (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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -481.906263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.906263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104675 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.048 local terms energy: -130.733344 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -461.333378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.333378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.993873 (E_RNA) where: Base-Base interactions energy: -355.633 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.526 local terms energy: -112.835161 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -573.402203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743276 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -152.827 Base-Backbone interact. energy: 0.188 local terms energy: -163.583982 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -577.156935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757359 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.002 local terms energy: -163.784142 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -574.077882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.240087 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.305 local terms energy: -166.119203 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.814 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -556.993930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618170 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.015 local terms energy: -152.815452 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -549.440105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318705 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.003 local terms energy: -148.386293 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -553.095402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519650 (E_RNA) where: Base-Base interactions energy: -391.583 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.001 local terms energy: -163.000103 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -531.816026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.668447 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.137 local terms energy: -148.076886 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -529.832309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.875640 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.002 local terms energy: -144.809617 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -485.203322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.203322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003864 (E_RNA) where: Base-Base interactions energy: -363.388 where: short stacking energy: -136.691 Base-Backbone interact. energy: 5.205 local terms energy: -127.820594 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -38.283 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -429.701323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.701323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.571136 (E_RNA) where: Base-Base interactions energy: -317.919 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.493 local terms energy: -113.159166 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -36.442 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: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -568.894765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297567 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.009 local terms energy: -162.703523 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.111 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -577.456129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912641 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.004 local terms energy: -167.358300 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.007 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -584.911943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988913 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.002 local terms energy: -162.458495 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.807 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: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -562.735549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143315 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.093 local terms energy: -160.856343 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -552.440418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.440418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001241 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.001 local terms energy: -158.963015 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -538.587713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.204757 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.026 local terms energy: -144.486076 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -51.738 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -543.431058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959894 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.005 local terms energy: -150.027549 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -487.851710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482886 (E_RNA) where: Base-Base interactions energy: -358.282 where: short stacking energy: -135.089 Base-Backbone interact. energy: 0.305 local terms energy: -130.506377 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -532.724871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.460265 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.001 local terms energy: -147.590972 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -457.497458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.497458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.382027 (E_RNA) where: Base-Base interactions energy: -337.206 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.859 local terms energy: -122.316627 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -573.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361473 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.045 local terms energy: -152.437461 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -573.902323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316354 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.280 local terms energy: -159.079680 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.415 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -572.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345429 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.157 local terms energy: -161.473023 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.984 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: 338 Temperature: 1.050000 Total energy: -561.633576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879360 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.002 local terms energy: -157.805867 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -551.917028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471690 (E_RNA) where: Base-Base interactions energy: -398.823 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.124 local terms energy: -153.623831 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -552.601886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956334 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -153.079 Base-Backbone interact. energy: 1.737 local terms energy: -150.247413 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -500.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491649 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.720 local terms energy: -117.500289 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -534.363255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853311 (E_RNA) where: Base-Base interactions energy: -387.203 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.002 local terms energy: -147.648437 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.160 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -520.071776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855403 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.062 local terms energy: -142.678675 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -46.035 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -497.105528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128822 (E_RNA) where: Base-Base interactions energy: -356.914 where: short stacking energy: -132.322 Base-Backbone interact. energy: 0.528 local terms energy: -141.742641 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -44.839 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -575.084078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252328 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.003 local terms energy: -163.391780 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.196 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -578.952749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.952749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121348 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.591682 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -51.329 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -564.438486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551077 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.007 local terms energy: -151.621071 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -561.539628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.539628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523209 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.002 local terms energy: -152.068034 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -556.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955583 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.001 local terms energy: -146.975382 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.607 (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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -547.395780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706809 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.005 local terms energy: -158.855674 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -514.325409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.711800 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -143.047 Base-Backbone interact. energy: -1.358 local terms energy: -136.059108 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -41.571 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -527.429630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.429630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333740 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.023 local terms energy: -130.399087 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -516.547802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847965 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.046 local terms energy: -133.195938 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.546 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: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -481.009222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038213 (E_RNA) where: Base-Base interactions energy: -349.047 where: short stacking energy: -128.805 Base-Backbone interact. energy: 0.390 local terms energy: -133.381622 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -44.139 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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -577.740707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.292135 (E_RNA) where: Base-Base interactions energy: -405.730 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.135 local terms energy: -172.426970 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -52.151 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -583.729371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048838 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.001 local terms energy: -169.415004 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -564.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765521 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.280 local terms energy: -162.299959 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.346 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: 340 Temperature: 1.050000 Total energy: -558.494952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841405 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.002 local terms energy: -157.285026 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -548.271290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.271290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.465522 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.019 local terms energy: -146.612212 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -545.676872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919489 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.124 local terms energy: -148.468072 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.970 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -537.409856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.995336 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.005 local terms energy: -141.815049 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -485.641962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.641962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997675 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -127.375 Base-Backbone interact. energy: 4.196 local terms energy: -126.564571 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -516.625422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.559864 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.001 local terms energy: -135.321824 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -497.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.141474 (E_RNA) where: Base-Base interactions energy: -358.590 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.999 local terms energy: -140.553137 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 2.582 (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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -568.171155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485226 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.004 local terms energy: -155.653016 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -576.475040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854239 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.000 local terms energy: -164.556860 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.777 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -564.314816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576213 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.013 local terms energy: -154.115847 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -557.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.185400 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -150.075 Base-Backbone interact. energy: 1.268 local terms energy: -157.021737 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -547.826525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.826525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246333 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.049 local terms energy: -154.159852 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -547.892349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.093315 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.004 local terms energy: -143.485315 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -538.432877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987887 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.123 local terms energy: -148.865072 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -48.372 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -531.001304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569065 (E_RNA) where: Base-Base interactions energy: -386.176 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.002 local terms energy: -145.391296 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.430 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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -465.032883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.432953 (E_RNA) where: Base-Base interactions energy: -357.178 where: short stacking energy: -133.616 Base-Backbone interact. energy: -1.459 local terms energy: -109.796585 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 3.400 (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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -505.359357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.359357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.017572 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -138.583 Base-Backbone interact. energy: 1.207 local terms energy: -130.607142 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -578.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820680 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.001 local terms energy: -166.690951 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -559.346687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771739 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.001 local terms energy: -156.900876 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -569.818686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289075 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.003 local terms energy: -167.935013 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -52.080 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -561.289307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909204 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.004 local terms energy: -161.804580 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -546.463740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724439 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -146.985 Base-Backbone interact. energy: -0.002 local terms energy: -153.142157 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -550.360437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725363 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.027 local terms energy: -152.429120 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -536.806033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069324 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.005 local terms energy: -143.601314 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -46.196 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -535.483327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826221 (E_RNA) where: Base-Base interactions energy: -388.041 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.005 local terms energy: -147.780246 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -482.971473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.971473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662024 (E_RNA) where: Base-Base interactions energy: -342.041 where: short stacking energy: -126.384 Base-Backbone interact. energy: -0.220 local terms energy: -144.400591 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -465.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.884167 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -134.181 Base-Backbone interact. energy: -1.083 local terms energy: -110.609453 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -581.489198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726446 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.240 local terms energy: -164.798589 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.954 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -570.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916370 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.003 local terms energy: -155.421263 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -566.181354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316697 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -151.223338 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -561.706943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228256 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.005 local terms energy: -160.579058 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -559.163248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.163248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.688829 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.001 local terms energy: -149.023491 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -536.899590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.797439 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.013 local terms energy: -145.860452 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -541.155525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461251 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.006 local terms energy: -138.711359 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -536.043180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153726 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.004 local terms energy: -132.028209 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -47.656 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -505.715691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.477331 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.535 local terms energy: -126.070403 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -43.686 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -451.743309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.743309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.452956 (E_RNA) where: Base-Base interactions energy: -340.139 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.498 local terms energy: -113.815719 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -581.559116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332881 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.026 local terms energy: -168.270212 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -569.514586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706624 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.574585 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -568.470210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089145 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.007 local terms energy: -160.377336 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -554.761880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102373 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.044 local terms energy: -145.681304 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -533.355947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664834 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.049 local terms energy: -143.284312 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -557.094947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392644 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.000 local terms energy: -150.247625 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.089 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -539.008940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342619 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.029 local terms energy: -136.782333 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.454 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -530.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.410082 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.001 local terms energy: -136.612194 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -499.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747007 (E_RNA) where: Base-Base interactions energy: -366.731 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.328 local terms energy: -132.688373 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -42.525 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -439.424520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.424520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325418 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.483 local terms energy: -122.047952 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -586.630127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989292 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.005 local terms energy: -176.649583 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.601 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: 345 Temperature: 0.950000 Total energy: -566.702046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907522 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.005 local terms energy: -157.580626 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -570.654002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132756 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -157.253 Base-Backbone interact. energy: 0.350 local terms energy: -163.294162 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.011 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -557.578907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.890815 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.002 local terms energy: -154.756273 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -554.960687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.960687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464007 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.123 local terms energy: -158.050057 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.475 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -543.153152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484606 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.042 local terms energy: -155.652796 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -45.371 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -541.620824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.620824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919912 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.583 local terms energy: -139.570928 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -504.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918100 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -136.048 Base-Backbone interact. energy: -1.067 local terms energy: -130.989311 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -535.244947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.840112 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.000 local terms energy: -151.710887 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -460.450751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.450751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281570 (E_RNA) where: Base-Base interactions energy: -348.205 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.463 local terms energy: -119.613307 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 7.831 (S_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: -570.909221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227926 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.000 local terms energy: -156.973901 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -573.746089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076924 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.017 local terms energy: -163.770662 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -559.113970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264968 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.001 local terms energy: -157.834818 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -45.586 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: 346 Temperature: 1.050000 Total energy: -557.165837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599866 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.007 local terms energy: -155.592916 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.625 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -552.118910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432251 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.002 local terms energy: -148.585396 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.948 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -540.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195693 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.001 local terms energy: -148.151325 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -518.775611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.775611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081463 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.112 local terms energy: -133.098909 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -517.963180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.963180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701899 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.007 local terms energy: -141.965254 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -531.756710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138762 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.135 local terms energy: -143.950892 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -457.807664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.807664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.920269 (E_RNA) where: Base-Base interactions energy: -347.421 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.931 local terms energy: -110.568312 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -574.583025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673646 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.001 local terms energy: -163.234461 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -586.410288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545859 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.000 local terms energy: -162.769012 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -565.309986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659428 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.044 local terms energy: -160.318811 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.631 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -549.215213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.379418 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.081271 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -533.457872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.840358 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.005 local terms energy: -139.087985 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -545.815983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.565785 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.003 local terms energy: -144.475709 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -528.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.580147 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.239 local terms energy: -139.310892 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -46.053 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -535.949071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165387 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.953986 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -518.839370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498841 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.400 local terms energy: -144.432452 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -46.493 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -462.743666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161329 (E_RNA) where: Base-Base interactions energy: -348.070 where: short stacking energy: -124.715 Base-Backbone interact. energy: -0.581 local terms energy: -114.510854 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.022 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: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -589.310556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464136 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.000 local terms energy: -172.098010 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -50.935 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -573.486819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893766 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -158.296 Base-Backbone interact. energy: 0.073 local terms energy: -162.483583 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -558.888117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.592608 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.000 local terms energy: -149.300007 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -562.082131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736035 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.002 local terms energy: -147.864177 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -546.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601690 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.043 local terms energy: -145.437605 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -526.941155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.256571 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.005 local terms energy: -139.857572 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -545.317958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021433 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.001 local terms energy: -148.895008 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -513.912402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.338290 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.010 local terms energy: -133.689273 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -522.510597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.510597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.156055 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.402 local terms energy: -135.821414 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -436.859571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.282868 (E_RNA) where: Base-Base interactions energy: -317.162 where: short stacking energy: -117.005 Base-Backbone interact. energy: 1.350 local terms energy: -122.470679 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -578.752918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948862 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.001 local terms energy: -164.148197 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -558.621217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.974666 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.018 local terms energy: -162.100121 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.526 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -574.897301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236661 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.075 local terms energy: -165.895414 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.809 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -548.773059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.773059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980406 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.000 local terms energy: -152.755001 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -560.939237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491496 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.048 local terms energy: -151.535504 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -555.437952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595733 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.993512 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -523.539836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.906519 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -144.725 Base-Backbone interact. energy: 0.676 local terms energy: -136.643019 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -46.661 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -522.377343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.377343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.340682 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.109 local terms energy: -134.337365 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -513.295410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.295410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115097 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.229 local terms energy: -133.227589 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -431.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.559939 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -123.490 Base-Backbone interact. energy: 10.419 local terms energy: -114.541962 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 4.997 (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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -569.642997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.137995 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.001 local terms energy: -162.588157 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -569.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342628 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.006 local terms energy: -159.418252 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.867 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: 350 Temperature: 1.000000 Total energy: -560.219956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839601 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.680982 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -559.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960956 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.006 local terms energy: -150.273078 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.330 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -551.494241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007415 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.003 local terms energy: -156.819117 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -567.405794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.405794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648477 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.001 local terms energy: -158.955932 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -522.679218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271682 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.005 local terms energy: -127.863157 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -522.996664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.996664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.653754 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.175 local terms energy: -128.902767 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -47.409 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -506.101461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537643 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.135 local terms energy: -136.107361 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -449.215727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.215727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031742 (E_RNA) where: Base-Base interactions energy: -338.546 where: short stacking energy: -121.732 Base-Backbone interact. energy: 1.165 local terms energy: -115.651224 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -579.458508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601193 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.918045 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.606 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -573.233609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418300 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.057 local terms energy: -158.547692 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -563.906594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155789 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.001 local terms energy: -154.821210 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -561.298829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589325 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.291 local terms energy: -154.868588 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.138 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: 351 Temperature: 1.100000 Total energy: -559.761430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913276 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.002 local terms energy: -149.471799 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -547.162186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.162186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509432 (E_RNA) where: Base-Base interactions energy: -393.410 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.001 local terms energy: -154.098830 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.316 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: 351 Temperature: 1.200000 Total energy: -533.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982551 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.053 local terms energy: -143.068576 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.032 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -535.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436040 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -148.428 Base-Backbone interact. energy: 0.050 local terms energy: -143.521702 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -500.690340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.690340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.452867 (E_RNA) where: Base-Base interactions energy: -362.357 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.086 local terms energy: -139.009818 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -443.962605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.914846 (E_RNA) where: Base-Base interactions energy: -332.552 where: short stacking energy: -120.070 Base-Backbone interact. energy: 0.661 local terms energy: -116.023613 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -586.868316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995939 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.041 local terms energy: -172.946819 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.964 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: 352 Temperature: 0.950000 Total energy: -568.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933993 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.002 local terms energy: -158.505087 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -575.510117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742835 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.013 local terms energy: -161.407825 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.312 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -562.814583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239651 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.240 local terms energy: -153.257189 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.732 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -567.754763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132729 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.002 local terms energy: -159.454254 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.315 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -545.777182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071261 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.019 local terms energy: -155.111053 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.565 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -532.081882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.081882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946655 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.008 local terms energy: -137.732447 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.699 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -531.774367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.774367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575829 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.008 local terms energy: -136.620516 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -48.641 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -517.117482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.546591 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.002 local terms energy: -133.673887 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -470.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.294757 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.632 local terms energy: -130.747214 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -37.090 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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -587.717758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793894 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.004 local terms energy: -163.096526 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -572.106176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670036 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.196 local terms energy: -158.448795 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -562.464855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726444 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.244 local terms energy: -159.651831 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.657 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -559.234402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003277 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.000 local terms energy: -152.791572 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.875 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -565.010488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291359 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.001 local terms energy: -146.246990 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -545.451915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997808 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.019 local terms energy: -147.949079 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.627 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: 353 Temperature: 1.200000 Total energy: -540.756241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187258 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.010 local terms energy: -143.178763 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.851 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -534.701081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538568 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.003 local terms energy: -138.731583 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -523.420011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981851 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.001 local terms energy: -139.370348 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.652 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -460.241117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.241117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.066699 (E_RNA) where: Base-Base interactions energy: -325.227 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.511 local terms energy: -138.328700 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -39.526 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -580.987050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279885 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -162.023891 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -578.087867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369950 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.000 local terms energy: -166.193828 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.639 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: 354 Temperature: 1.000000 Total energy: -574.596613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062383 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.042 local terms energy: -167.455406 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.198 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -554.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401005 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.001 local terms energy: -152.773994 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.788 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -545.170483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.170483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539049 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.001 local terms energy: -144.140711 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -46.400 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: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -548.590791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825643 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.122 local terms energy: -151.805221 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -546.438406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.438406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659294 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.001 local terms energy: -144.947244 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -530.093107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.606534 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.002 local terms energy: -138.637633 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -48.409 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -529.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.260256 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.124 local terms energy: -144.248648 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -50.367 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -438.034623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.034623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917198 (E_RNA) where: Base-Base interactions energy: -325.138 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.689 local terms energy: -115.089963 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -579.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624422 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.001 local terms energy: -157.274731 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -582.242426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712879 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.002 local terms energy: -168.017815 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -571.015481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464830 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.006 local terms energy: -165.100806 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -559.388531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445452 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.000 local terms energy: -157.845074 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -551.789928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.789928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357688 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.052 local terms energy: -152.321215 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.730 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -545.464022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.787391 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.001 local terms energy: -154.784113 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -537.894088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.894088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.079916 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.001 local terms energy: -140.503881 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -539.079472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189532 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.002 local terms energy: -145.324941 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -523.625264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.625264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871175 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.168 local terms energy: -128.044155 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.294 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -428.581146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.581146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.622875 (E_RNA) where: Base-Base interactions energy: -318.774 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.023 local terms energy: -115.825995 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 6.042 (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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -580.114026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375551 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.011 local terms energy: -164.495395 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.057 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -570.329697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800753 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.076 local terms energy: -156.848092 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -574.730499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944832 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.000 local terms energy: -160.058294 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.899 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.245599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486039 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.019 local terms energy: -159.489156 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -554.065463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172004 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.003 local terms energy: -162.412869 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.224827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.224827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728789 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.034 local terms energy: -144.773103 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.256 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: 356 Temperature: 1.200000 Total energy: -540.130221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529378 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.002 local terms energy: -143.356385 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -546.242701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.242701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718534 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.000 local terms energy: -148.880654 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -48.182 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -523.441130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931496 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.002 local terms energy: -140.930275 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.411 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -449.524539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.741236 (E_RNA) where: Base-Base interactions energy: -333.454 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.272 local terms energy: -117.014496 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -576.524726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.524726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693988 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.041 local terms energy: -160.471254 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -580.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102010 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.474199 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.397 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -562.132996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356823 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.001 local terms energy: -155.524065 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.121 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: 357 Temperature: 1.050000 Total energy: -554.085625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.343286 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.021 local terms energy: -155.358707 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.258 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -554.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750832 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -153.665 Base-Backbone interact. energy: 0.033 local terms energy: -153.942343 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -546.695288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958710 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.002 local terms energy: -155.320010 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -46.545 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: 357 Temperature: 1.200000 Total energy: -527.172638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154057 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.007 local terms energy: -140.628871 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -529.534208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373567 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.070 local terms energy: -145.947560 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.988 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -526.066139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426403 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.009 local terms energy: -130.201630 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -460.168339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.168339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730259 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.679 local terms energy: -118.392419 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -582.746222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065435 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.004 local terms energy: -166.766857 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -576.575183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722006 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.017 local terms energy: -154.259390 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -559.248350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504838 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.001 local terms energy: -156.567429 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.110 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -558.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986389 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.004 local terms energy: -155.442679 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -552.300235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560551 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -148.592366 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.403 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -545.913420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.271614 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.000 local terms energy: -151.296485 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.462 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -537.682903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.951134 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.004 local terms energy: -146.870926 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -536.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.425075 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.632 local terms energy: -142.165983 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -522.516819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.516819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817566 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.002 local terms energy: -138.580593 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -452.780606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.780606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090067 (E_RNA) where: Base-Base interactions energy: -328.037 where: short stacking energy: -116.948 Base-Backbone interact. energy: 3.262 local terms energy: -133.315421 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -584.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183493 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.125 local terms energy: -167.030391 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -566.635463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051159 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -152.716248 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -572.308913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799042 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.000 local terms energy: -159.307430 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -554.009673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459812 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.019 local terms energy: -146.426109 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -552.483504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067295 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.936490 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -550.170862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482081 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.002 local terms energy: -153.848525 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -532.773668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970454 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.003 local terms energy: -139.518738 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.361 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -537.234974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.444327 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.003 local terms energy: -137.989994 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -524.333084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.333084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.240884 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -144.312 Base-Backbone interact. energy: 0.079 local terms energy: -144.511982 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -450.933401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.391334 (E_RNA) where: Base-Base interactions energy: -325.390 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.191 local terms energy: -126.809984 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -578.623197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711378 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.239 local terms energy: -160.463004 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -574.831620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158255 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.019 local terms energy: -173.073667 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.353 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -564.180524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278471 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.006 local terms energy: -159.024701 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -554.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697095 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.006 local terms energy: -161.301292 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.570 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -554.170760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473911 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.240 local terms energy: -149.053053 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.444 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -550.370689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560137 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.004 local terms energy: -158.955370 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -533.350060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514214 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.125 local terms energy: -144.600875 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.957 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -530.887458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.887458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657282 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.001 local terms energy: -141.821981 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -530.507705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.695578 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.037 local terms energy: -146.625514 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.053 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -445.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280945 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -110.411 Base-Backbone interact. energy: -1.610 local terms energy: -127.829481 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 3.739 (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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -583.059080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064872 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.008 local terms energy: -164.507050 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -576.121392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273200 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.486 local terms energy: -157.720742 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -52.048 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -562.167826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.529238 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.740 local terms energy: -149.315523 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -564.056201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498703 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.289 local terms energy: -161.406610 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -553.052609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138656 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.001 local terms energy: -149.105411 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -539.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.011384 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.259 local terms energy: -145.986885 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -49.498 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -537.851078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.413078 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.004 local terms energy: -146.549142 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.507 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: 361 Temperature: 1.250000 Total energy: -528.425555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.425555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054246 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.123 local terms energy: -140.995478 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -530.851792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228532 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.001 local terms energy: -148.603069 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -49.106 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -463.741769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.741769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.113082 (E_RNA) where: Base-Base interactions energy: -355.233 where: short stacking energy: -132.990 Base-Backbone interact. energy: 4.707 local terms energy: -116.586564 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -580.536749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688813 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.635 local terms energy: -164.590829 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.832 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: 362 Temperature: 0.950000 Total energy: -574.791055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.224451 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.002 local terms energy: -169.197935 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -565.702713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032666 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.000 local terms energy: -164.815979 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -562.475731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570072 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -154.387476 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -545.816403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.816403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181956 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.476 local terms energy: -148.152616 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -536.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742694 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.047 local terms energy: -138.401505 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -550.213150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955952 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.363 local terms energy: -147.569501 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -532.199540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639847 (E_RNA) where: Base-Base interactions energy: -391.552 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.003 local terms energy: -141.085122 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -48.912 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -526.351802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.529958 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.159 local terms energy: -142.334430 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.414 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -449.174478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.928699 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -120.247 Base-Backbone interact. energy: 4.103 local terms energy: -119.160377 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -33.892 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -577.296214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665441 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.000 local terms energy: -165.968985 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -575.423747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511540 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.434621 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -572.312018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813377 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.011 local terms energy: -163.470336 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -557.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710107 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.016 local terms energy: -155.833816 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -554.251995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.251995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369659 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.309821 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.108 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -543.541719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947957 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.001 local terms energy: -147.942889 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -531.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602858 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.167 local terms energy: -142.970769 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -528.916638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244533 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.220 local terms energy: -148.125472 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -528.868412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.868412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.098276 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.002 local terms energy: -140.897238 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -47.800 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -445.269950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.159199 (E_RNA) where: Base-Base interactions energy: -336.233 where: short stacking energy: -122.685 Base-Backbone interact. energy: 1.233 local terms energy: -112.159239 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -37.125 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -584.568576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075305 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.045 local terms energy: -163.583517 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -571.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313331 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.020 local terms energy: -164.641485 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -571.543726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755597 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -160.916108 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -552.474826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.803158 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.067 local terms energy: -142.752873 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.703 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -556.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005525 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.003 local terms energy: -150.411347 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -547.503948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666281 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.111 local terms energy: -140.373201 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -531.826066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510174 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -144.964 Base-Backbone interact. energy: -0.001 local terms energy: -148.253585 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -523.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560249 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.002 local terms energy: -124.906502 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -518.759763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.759763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.301387 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.000 local terms energy: -145.980405 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.929 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -473.646496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.131500 (E_RNA) where: Base-Base interactions energy: -336.385 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.455 local terms energy: -139.291945 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -589.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701399 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.000 local terms energy: -169.518430 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.082 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -580.505232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959653 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.003 local terms energy: -167.057770 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -564.857318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110624 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.002 local terms energy: -156.319729 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.935 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -563.114116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395470 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.007 local terms energy: -150.191608 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.929 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -528.142960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597790 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.010 local terms energy: -140.515586 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -553.586845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955599 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.007 local terms energy: -155.419803 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -532.911910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.133066 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.177 local terms energy: -136.488526 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -522.374689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.374689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.675612 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.056 local terms energy: -130.023182 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -47.518 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -532.540205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840175 (E_RNA) where: Base-Base interactions energy: -394.198 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.006 local terms energy: -138.636047 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -44.389 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -485.114611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.114611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.591699 (E_RNA) where: Base-Base interactions energy: -349.205 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.377 local terms energy: -137.009580 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -579.732899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212069 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.004 local terms energy: -164.812712 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -587.299959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549285 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.000 local terms energy: -172.935512 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -570.752671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238599 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.001 local terms energy: -158.384868 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -561.124949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378786 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.000 local terms energy: -155.359530 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -559.327775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484152 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.002 local terms energy: -148.224905 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -539.140530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476950 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.002 local terms energy: -144.329175 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -532.795719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.387885 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.005 local terms energy: -139.053347 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -532.272840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292508 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.002 local terms energy: -141.755406 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -525.547993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.547993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002462 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.121 local terms energy: -136.272936 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -440.297009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.297009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.116428 (E_RNA) where: Base-Base interactions energy: -333.320 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.672 local terms energy: -112.124807 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -580.967561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247051 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.265744 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -574.694744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063557 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.006 local terms energy: -162.985405 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.253 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -566.728636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.728636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924736 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.004 local terms energy: -160.760380 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.641 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -569.603121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.603121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903394 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.238 local terms energy: -150.989477 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.957 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -548.452921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775772 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.001 local terms energy: -153.748112 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -543.751275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185104 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.001 local terms energy: -139.941062 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -538.622501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295943 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.023 local terms energy: -149.886567 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.726 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -522.035350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.128234 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.009 local terms energy: -136.589905 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.428 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -535.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462855 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.005 local terms energy: -138.023802 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -48.393 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -460.218509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.218509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.553242 (E_RNA) where: Base-Base interactions energy: -334.477 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.260 local terms energy: -127.817154 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -585.823230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274396 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.003 local terms energy: -173.336336 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.756 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -573.893339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120024 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -160.803958 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.650 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -571.618171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107828 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.104624 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.522 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -563.345527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.345527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446847 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.011 local terms energy: -157.414969 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -557.382064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.382064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625910 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.009 local terms energy: -141.502035 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -48.093 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -552.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519451 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.004 local terms energy: -148.990750 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -51.209 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -528.141300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423873 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.001 local terms energy: -142.413240 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -513.080040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457978 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -139.173 Base-Backbone interact. energy: 0.075 local terms energy: -132.333548 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -46.651 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -523.899072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579908 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.001 local terms energy: -146.407116 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.877 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -456.688543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.688543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376013 (E_RNA) where: Base-Base interactions energy: -326.157 where: short stacking energy: -129.163 Base-Backbone interact. energy: 0.097 local terms energy: -133.316887 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -581.927478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066968 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.004 local terms energy: -163.144292 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.992 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: 369 Temperature: 0.950000 Total energy: -578.334993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660732 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.001 local terms energy: -164.712363 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.153 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -573.765312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925070 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.001 local terms energy: -167.743512 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.920 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -571.378242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620425 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.000 local terms energy: -161.679023 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -548.263826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757474 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.014 local terms energy: -157.243534 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -543.953906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521293 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.001 local terms energy: -146.825157 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -532.850324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.850324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350736 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.025 local terms energy: -147.095987 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -534.239869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.239869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.352439 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.001 local terms energy: -141.741791 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -47.353 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -516.384536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543898 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.001 local terms energy: -150.166773 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -458.203326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.932970 (E_RNA) where: Base-Base interactions energy: -344.851 where: short stacking energy: -121.437 Base-Backbone interact. energy: 1.131 local terms energy: -115.213422 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -38.682 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -583.585948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.585948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202845 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.004 local terms energy: -169.120417 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -52.050 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -570.039201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318335 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.001 local terms energy: -154.573792 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -571.381989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522664 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -152.766442 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -553.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550202 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.001 local terms energy: -151.510146 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -562.775705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924038 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.007 local terms energy: -151.347675 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.713 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -544.726532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782131 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.582 local terms energy: -143.515187 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.202 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: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -543.027172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536328 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.021 local terms energy: -143.781533 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -522.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548943 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.123 local terms energy: -147.179574 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -45.863 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -524.033931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.033931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703698 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.007 local terms energy: -142.306968 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -47.477 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -464.555972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.555972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.975000 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -121.960 Base-Backbone interact. energy: 3.526 local terms energy: -125.635303 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.419 (S_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: -583.582992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668542 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.042 local terms energy: -158.506262 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -578.290829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.349508 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.162 local terms energy: -166.603221 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -561.962832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351443 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.098 local terms energy: -144.336861 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.413 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -570.264074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867255 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.003 local terms energy: -152.477600 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -554.433256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827445 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.280 local terms energy: -158.686506 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.086 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -552.029137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172496 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.011 local terms energy: -147.384604 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -50.859 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -534.854294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.854294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.463219 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -142.616 Base-Backbone interact. energy: -0.025 local terms energy: -141.378891 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -536.137985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.137985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375893 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.002 local terms energy: -145.551252 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -511.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500769 (E_RNA) where: Base-Base interactions energy: -373.896 where: short stacking energy: -142.996 Base-Backbone interact. energy: 0.282 local terms energy: -138.886505 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -452.646531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.646531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681573 (E_RNA) where: Base-Base interactions energy: -344.213 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.226 local terms energy: -109.243091 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -590.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181374 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.002 local terms energy: -171.795464 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -570.030804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230529 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.004 local terms energy: -163.942428 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -563.254711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.573582 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.003 local terms energy: -156.381086 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.776 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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -557.755857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986728 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.001 local terms energy: -149.980638 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -545.948911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.948911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235126 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.001 local terms energy: -151.493962 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -541.774761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.368887 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.231 local terms energy: -139.558734 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -519.251253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.842834 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.016 local terms energy: -132.973248 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -526.743621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.486314 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.001 local terms energy: -132.717204 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -500.406131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.878295 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -140.760 Base-Backbone interact. energy: 2.264 local terms energy: -129.507127 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -505.410939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062566 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.036 local terms energy: -131.710357 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.166 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -577.838394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031725 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.000 local terms energy: -160.808340 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -576.274916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035766 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.002 local terms energy: -162.495818 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.867 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -569.583830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061583 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.690624 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -52.358 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.817939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248227 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.002 local terms energy: -151.089167 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -547.053972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203077 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.003 local terms energy: -152.074563 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -539.152581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.152581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.655857 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.171 local terms energy: -143.937974 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -532.950486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.950486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441348 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.005 local terms energy: -141.315528 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -491.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357006 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.590 local terms energy: -130.053753 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 1.452 (S_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: -511.942236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.687136 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -147.450 Base-Backbone interact. energy: 0.443 local terms energy: -128.598731 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -505.435796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845401 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.060 local terms energy: -125.715075 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -47.907 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -583.898096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937620 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.001 local terms energy: -164.185712 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -584.834652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541567 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.002 local terms energy: -163.011048 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.050 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: 374 Temperature: 1.000000 Total energy: -575.529456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788527 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.004 local terms energy: -156.856966 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -548.867429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911081 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.002 local terms energy: -148.444776 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.422 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -545.631668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324421 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.019 local terms energy: -153.641036 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -551.702060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128080 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.000 local terms energy: -158.888198 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -533.945473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.945473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.499197 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.005 local terms energy: -143.162253 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -481.448947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.448947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.103463 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.714 local terms energy: -136.475826 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.860 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -526.744497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.744497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944575 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.010 local terms energy: -133.104949 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -489.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.167117 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.017 local terms energy: -122.458628 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -39.375 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -585.070408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384165 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.001 local terms energy: -165.962463 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -568.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632823 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.000 local terms energy: -160.124607 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.531 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -571.243917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638934 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.156 local terms energy: -159.266339 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -560.219949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587655 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.001 local terms energy: -158.161640 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -541.915407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.915407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334327 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.123 local terms energy: -153.565259 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -545.399804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636613 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.004 local terms energy: -146.414025 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -537.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544138 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.051 local terms energy: -137.831542 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.804 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -481.690479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.690479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526443 (E_RNA) where: Base-Base interactions energy: -351.910 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.300 local terms energy: -130.316341 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -498.206173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.206173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.575894 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.004 local terms energy: -134.812234 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.298 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -484.121011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.709972 (E_RNA) where: Base-Base interactions energy: -352.245 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.041 local terms energy: -132.424311 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -40.218 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -581.726610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176805 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.002 local terms energy: -162.995352 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -570.384636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828675 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.001 local terms energy: -148.415494 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.026 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -567.744008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985083 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.316960 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.870 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -570.696779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961120 (E_RNA) where: Base-Base interactions energy: -415.300 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.001 local terms energy: -155.660347 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.153 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -551.775291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999251 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.004 local terms energy: -149.773057 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -528.801513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.532748 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -142.290 Base-Backbone interact. energy: -0.002 local terms energy: -148.256613 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -526.544647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.280890 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.007 local terms energy: -131.896830 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -46.750 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -461.390629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.390629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238732 (E_RNA) where: Base-Base interactions energy: -333.632 where: short stacking energy: -122.209 Base-Backbone interact. energy: 0.733 local terms energy: -130.339406 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.821 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -528.418762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.418762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.846490 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.265 local terms energy: -139.824611 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -469.410489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.410489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.753761 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.027 local terms energy: -130.236395 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.233 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: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -581.914494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429374 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.103950 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -576.004437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233108 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.003 local terms energy: -159.126582 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -561.438263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690570 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.260 local terms energy: -158.945930 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -557.003388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.265437 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.003 local terms energy: -142.579882 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.225 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.954639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135654 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.003 local terms energy: -151.418804 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -532.052246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.295773 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.009 local terms energy: -141.012673 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -519.817248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.817248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246593 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.002 local terms energy: -129.900375 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -521.183660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.601481 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.001 local terms energy: -144.569126 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -458.242628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.999962 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.508 local terms energy: -137.239846 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -474.315034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.797611 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.334 local terms energy: -113.750230 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -37.548 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -581.641359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732760 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.003 local terms energy: -160.229595 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -576.104306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532845 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.002 local terms energy: -163.548270 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -51.081 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -567.637693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790917 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.001 local terms energy: -160.556341 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -554.842341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043130 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.001 local terms energy: -159.819163 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -49.147 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: 378 Temperature: 1.100000 Total energy: -540.651988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085223 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.001 local terms energy: -146.722499 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -552.220586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596413 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.132 local terms energy: -154.963974 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -522.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.936162 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.003 local terms energy: -137.165309 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -48.178 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -507.935754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.428880 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.003 local terms energy: -130.219914 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -487.242766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.242766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.832162 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -125.416 Base-Backbone interact. energy: 0.175 local terms energy: -127.851126 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -455.333226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846328 (E_RNA) where: Base-Base interactions energy: -336.277 where: short stacking energy: -128.814 Base-Backbone interact. energy: 0.126 local terms energy: -122.695596 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -583.883744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948265 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.001 local terms energy: -164.571519 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -574.130073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197100 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.211 local terms energy: -153.947324 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -562.439731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545516 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.001 local terms energy: -155.906711 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.298 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -549.813170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.148668 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.122 local terms energy: -148.558580 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -549.157546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432905 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.005 local terms energy: -148.861749 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.420 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: 379 Temperature: 1.150000 Total energy: -540.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.157553 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.001 local terms energy: -145.277961 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -534.979104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.979104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747953 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.162 local terms energy: -144.489867 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -478.065493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.188753 (E_RNA) where: Base-Base interactions energy: -347.822 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.133 local terms energy: -131.234085 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -40.657 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -512.807838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753432 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.006 local terms energy: -144.577392 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -462.551234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.551234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903249 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -126.013 Base-Backbone interact. energy: 0.722 local terms energy: -128.652485 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -576.806217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.097018 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.293 local terms energy: -168.442457 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.036 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: 380 Temperature: 0.950000 Total energy: -580.636283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765510 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.686159 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -565.956800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981402 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.001 local terms energy: -157.681278 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -552.666039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413554 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.006 local terms energy: -154.417878 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -543.156375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515814 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.001 local terms energy: -148.370521 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -530.028668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.028668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925505 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.020 local terms energy: -132.726204 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.884 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -544.106617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.106617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474922 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.007 local terms energy: -150.947980 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -50.420 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: 380 Temperature: 1.250000 Total energy: -481.108352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.793779 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.847 local terms energy: -135.866327 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -501.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410441 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.014 local terms energy: -126.764511 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -451.086438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.086438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.445419 (E_RNA) where: Base-Base interactions energy: -324.125 where: short stacking energy: -120.911 Base-Backbone interact. energy: 0.781 local terms energy: -129.101549 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -586.904257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011275 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.003 local terms energy: -164.591794 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.348 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -571.298626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821359 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.002 local terms energy: -154.047565 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -571.242840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478651 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.041 local terms energy: -146.782193 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -546.510247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766990 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.001 local terms energy: -148.286696 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.950 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -547.548661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031518 (E_RNA) where: Base-Base interactions energy: -390.832 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.291 local terms energy: -156.908317 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -545.147838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.147838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502820 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.002 local terms energy: -145.270020 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -526.977005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129128 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.092 local terms energy: -145.338068 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -521.016778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.016778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069039 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.003 local terms energy: -138.628083 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -487.187369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306865 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -129.781 Base-Backbone interact. energy: -1.283 local terms energy: -130.653956 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.725 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -458.882679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.882679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.272040 (E_RNA) where: Base-Base interactions energy: -330.256 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.922 local terms energy: -129.093111 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -583.025045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133021 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.575 local terms energy: -167.007042 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.265 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -576.894032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141414 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.488432 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.891 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138856 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.526514 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.310 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -559.132144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.132144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281322 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.004 local terms energy: -151.287583 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.263 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -552.983276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140472 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.002 local terms energy: -153.004265 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -551.188938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223012 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.287 local terms energy: -151.690376 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.829 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -530.127635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629935 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -142.249 Base-Backbone interact. energy: -0.003 local terms energy: -137.805794 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -47.047 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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -521.645910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.645910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929686 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.010 local terms energy: -149.200900 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -463.756572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561420 (E_RNA) where: Base-Base interactions energy: -330.716 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.741 local terms energy: -133.105103 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -451.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035862 (E_RNA) where: Base-Base interactions energy: -338.481 where: short stacking energy: -125.456 Base-Backbone interact. energy: 1.255 local terms energy: -116.809070 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -580.729181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023126 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.243 local terms energy: -167.785644 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.178 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -582.456934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675134 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.000 local terms energy: -166.290948 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -575.922906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277688 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.002 local terms energy: -169.287437 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -555.783849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.252341 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.177066 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -566.289958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.834919 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.002 local terms energy: -158.056033 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.332 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -539.386408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673621 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.001 local terms energy: -144.919953 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -548.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.772119 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.003 local terms energy: -138.672520 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -7.829 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -474.789472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.789472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722840 (E_RNA) where: Base-Base interactions energy: -339.217 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.323 local terms energy: -140.182907 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -504.668184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464785 (E_RNA) where: Base-Base interactions energy: -366.830 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.001 local terms energy: -138.918738 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -443.928033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408806 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -120.053 Base-Backbone interact. energy: -1.060 local terms energy: -129.074689 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -588.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495449 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.000 local terms energy: -168.874371 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -578.265898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549309 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.448886 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -570.650672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975360 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.001 local terms energy: -153.545219 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -548.051510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324784 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.002 local terms energy: -155.783905 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -545.043777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333064 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.002 local terms energy: -147.713718 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -551.572477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926094 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.014 local terms energy: -145.561878 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -535.489885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838859 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.004 local terms energy: -134.722076 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -476.361688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.361688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.217160 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -124.142 Base-Backbone interact. energy: -0.495 local terms energy: -121.812626 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -36.549 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: 384 Temperature: 1.300000 Total energy: -480.615344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.615344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.220268 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -128.188 Base-Backbone interact. energy: -0.162 local terms energy: -137.870759 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.206043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.206043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.309043 (E_RNA) where: Base-Base interactions energy: -361.624 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.012 local terms energy: -134.672898 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -578.771857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144094 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.001 local terms energy: -167.639313 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.762 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -578.062354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158549 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.004 local terms energy: -157.993247 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -566.469305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755858 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.589 local terms energy: -157.168352 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -556.914909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063432 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.036 local terms energy: -152.100095 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -48.164 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: 385 Temperature: 1.100000 Total energy: -550.562623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743051 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.028 local terms energy: -143.977645 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -49.517 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: 385 Temperature: 1.150000 Total energy: -546.304060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.547003 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.003 local terms energy: -143.033417 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -556.201419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756373 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.001 local terms energy: -162.310756 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -465.991021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110852 (E_RNA) where: Base-Base interactions energy: -346.334 where: short stacking energy: -124.637 Base-Backbone interact. energy: 4.256 local terms energy: -127.032731 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -35.779 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: 385 Temperature: 1.300000 Total energy: -445.107779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.107779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066827 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.113 local terms energy: -128.263174 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 2.959 (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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -496.873774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.873774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.985263 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.007 local terms energy: -121.944068 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -587.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528529 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.748290 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -573.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920600 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -156.488969 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.158 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -570.555425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722424 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.005 local terms energy: -161.021436 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -52.613 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -558.024569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.358915 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.008 local terms energy: -162.507493 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -551.518593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851619 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.008 local terms energy: -150.208659 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -535.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703641 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -150.719 Base-Backbone interact. energy: 2.322 local terms energy: -144.026039 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -481.896789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.896789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.972439 (E_RNA) where: Base-Base interactions energy: -349.770 where: short stacking energy: -131.768 Base-Backbone interact. energy: -1.595 local terms energy: -133.606769 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -43.532 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -531.312420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619548 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.002 local terms energy: -146.052233 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -521.293080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.293080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.692918 (E_RNA) where: Base-Base interactions energy: -387.107 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.009 local terms energy: -134.942037 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -462.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.162665 (E_RNA) where: Base-Base interactions energy: -343.400 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.008 local terms energy: -120.754790 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -582.332148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620619 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.001 local terms energy: -168.836958 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.569 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -574.323850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675258 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.932341 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -576.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835791 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.001 local terms energy: -158.108666 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -557.250475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850104 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.026 local terms energy: -148.698541 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -558.733592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036083 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.006 local terms energy: -150.735483 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -547.858752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126753 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.002 local terms energy: -142.917771 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -486.786052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.786052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075891 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -133.295 Base-Backbone interact. energy: 1.079 local terms energy: -135.153300 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -526.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251005 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.071 local terms energy: -148.121250 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.730 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -531.421943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.723125 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.019 local terms energy: -140.094491 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -471.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733042 (E_RNA) where: Base-Base interactions energy: -348.364 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.009 local terms energy: -124.359626 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -37.840 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -582.448676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693642 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.124 local terms energy: -162.846934 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.564 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -577.648458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027636 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.299 local terms energy: -165.728458 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -558.733894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972885 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -154.668859 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -572.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337016 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.001 local terms energy: -162.823135 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.911 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -552.347696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778584 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.004 local terms energy: -151.503160 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -50.876 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -543.318439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643030 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.005 local terms energy: -147.222750 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -532.302091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419541 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.046 local terms energy: -131.569623 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -45.836 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -476.826450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650269 (E_RNA) where: Base-Base interactions energy: -344.560 where: short stacking energy: -128.337 Base-Backbone interact. energy: 0.387 local terms energy: -137.396570 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -527.263960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528635 (E_RNA) where: Base-Base interactions energy: -391.028 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.293 local terms energy: -136.230289 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -454.202859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.701382 (E_RNA) where: Base-Base interactions energy: -326.889 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.697 local terms energy: -130.115038 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -586.908316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137278 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -165.443763 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.019 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -575.947245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297308 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.002 local terms energy: -170.312196 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -558.891357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168926 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.003 local terms energy: -139.453030 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -559.817248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075801 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.001 local terms energy: -159.621310 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -557.634784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404627 (E_RNA) where: Base-Base interactions energy: -406.471 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.001 local terms energy: -151.933142 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -544.465112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867036 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.001 local terms energy: -150.091167 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.729 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -532.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770191 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.056 local terms energy: -151.463268 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -525.196508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546660 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.001 local terms energy: -131.963562 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -459.902042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.902042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.814662 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.048 local terms energy: -121.492474 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -460.676915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.245525 (E_RNA) where: Base-Base interactions energy: -333.627 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.004 local terms energy: -129.615104 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -590.703638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783859 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.001 local terms energy: -168.825773 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -574.696146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874072 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.002 local terms energy: -160.026221 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -51.326 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -565.582462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861733 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.000 local terms energy: -157.966243 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -557.305530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580653 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.004 local terms energy: -155.028840 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.741 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -558.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289411 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.799086 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -538.829783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419195 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.489 local terms energy: -152.333835 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -527.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731661 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.069 local terms energy: -141.466381 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -45.432 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -529.816890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333292 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.000 local terms energy: -157.551254 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -452.309164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.309164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.014987 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.655 local terms energy: -124.450199 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -443.851797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.851797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.710592 (E_RNA) where: Base-Base interactions energy: -322.750 where: short stacking energy: -123.537 Base-Backbone interact. energy: 0.203 local terms energy: -128.164461 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -576.253084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402996 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.004 local terms energy: -162.774572 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -579.553667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830177 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.001 local terms energy: -162.368538 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -565.516230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027541 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.002 local terms energy: -149.884659 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -562.682564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067750 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.004 local terms energy: -157.143679 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -563.688941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967456 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.292 local terms energy: -158.483766 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -548.491911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800046 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -148.813 Base-Backbone interact. energy: 1.084 local terms energy: -154.489542 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -521.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156490 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.061 local terms energy: -135.785543 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -538.353146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045524 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.005 local terms energy: -142.009499 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -440.623381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.623381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.771244 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.440 local terms energy: -114.836307 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -421.768964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.768964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.387662 (E_RNA) where: Base-Base interactions energy: -315.551 where: short stacking energy: -116.725 Base-Backbone interact. energy: 0.771 local terms energy: -108.607181 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -573.018470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.018470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702875 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.009 local terms energy: -157.817669 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.367 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: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -585.666673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053876 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -169.686914 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -564.554876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811971 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.442452 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -560.985102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.985102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098766 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.005 local terms energy: -153.229529 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -542.550553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121657 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.181 local terms energy: -155.988640 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -547.629522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.255051 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.004 local terms energy: -150.704414 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -547.186756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.691349 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.000 local terms energy: -149.966336 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -515.678458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172231 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.206 local terms energy: -121.252048 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -429.812701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.812701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.843462 (E_RNA) where: Base-Base interactions energy: -319.576 where: short stacking energy: -116.165 Base-Backbone interact. energy: 1.080 local terms energy: -115.347327 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -459.109077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.109077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.629285 (E_RNA) where: Base-Base interactions energy: -348.197 where: short stacking energy: -122.536 Base-Backbone interact. energy: 0.712 local terms energy: -117.143565 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. 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: -587.880430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260379 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -168.453079 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -51.386 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -572.203660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426853 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.898309 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -574.070846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231273 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.167 local terms energy: -152.330276 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -565.729976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.084709 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.002 local terms energy: -152.006684 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.093 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -549.633854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041052 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -153.843 Base-Backbone interact. energy: 0.146 local terms energy: -150.966906 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -555.552347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444162 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.008 local terms energy: -151.692536 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -542.791100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229728 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.001 local terms energy: -147.934618 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -517.642258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.642258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912332 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.001 local terms energy: -144.096705 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -459.545630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.429193 (E_RNA) where: Base-Base interactions energy: -331.694 where: short stacking energy: -117.191 Base-Backbone interact. energy: -0.161 local terms energy: -130.574097 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -459.602523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.361106 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -121.301 Base-Backbone interact. energy: -0.185 local terms energy: -121.621570 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -583.360002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718183 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.001 local terms energy: -165.789585 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -571.621569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.621569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278820 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.403 local terms energy: -164.489246 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.191 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -573.890181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160483 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.000 local terms energy: -165.589801 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -567.023930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180855 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.004 local terms energy: -151.494257 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -553.258496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.564193 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.239 local terms energy: -153.685496 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.242 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -534.037721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.269940 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -145.789 Base-Backbone interact. energy: 0.430 local terms energy: -140.433600 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -47.091 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: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -543.858356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335953 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.184 local terms energy: -147.391495 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -529.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.010951 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.008 local terms energy: -139.105915 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -450.763346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.763346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.247143 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -113.036 Base-Backbone interact. energy: 0.184 local terms energy: -126.819763 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -411.635114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.635114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.522862 (E_RNA) where: Base-Base interactions energy: -300.487 where: short stacking energy: -113.383 Base-Backbone interact. energy: -0.914 local terms energy: -116.121999 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -582.090956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239392 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.002 local terms energy: -160.628975 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.560 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -578.020713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233040 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.004 local terms energy: -159.690637 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.795 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -566.474369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530605 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.041 local terms energy: -157.710407 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -565.851656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143740 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.003 local terms energy: -155.527370 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -563.964612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353071 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.000 local terms energy: -155.143546 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.995 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -541.728719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.728719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343799 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.004 local terms energy: -134.484262 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -522.050097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.050097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282427 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.049 local terms energy: -129.042518 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -451.857617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.004756 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.140 local terms energy: -123.677067 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -508.407794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.407794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.617793 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.002 local terms energy: -132.972678 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -448.568109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.568109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955992 (E_RNA) where: Base-Base interactions energy: -320.966 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.110 local terms energy: -128.880816 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -579.155478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576826 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.001 local terms energy: -168.312626 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.559 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -583.256463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370600 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.004 local terms energy: -167.153952 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -564.057731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216485 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.002 local terms energy: -157.497841 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -561.525879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.525879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596766 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -152.936 Base-Backbone interact. energy: 0.014 local terms energy: -151.213707 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -541.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.843123 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -150.489 Base-Backbone interact. energy: 1.913 local terms energy: -144.852136 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169525 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.001 local terms energy: -160.335480 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -521.440622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.440622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.326574 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.282 local terms energy: -137.506736 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -443.699714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.699714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.660478 (E_RNA) where: Base-Base interactions energy: -326.464 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.006 local terms energy: -119.190741 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -463.824253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.824253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.917241 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -122.376 Base-Backbone interact. energy: 0.993 local terms energy: -130.109380 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -479.520806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265867 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.591 local terms energy: -131.248336 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -580.886151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449729 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.000 local terms energy: -171.277818 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -569.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618638 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.010 local terms energy: -161.909026 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -565.740076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979592 (E_RNA) where: Base-Base interactions energy: -408.100 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.011 local terms energy: -157.867871 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.987 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -549.671109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992732 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.002 local terms energy: -148.127697 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -549.437892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925260 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.004 local terms energy: -150.732047 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.328 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -553.543401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191055 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.003 local terms energy: -159.535857 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -519.519151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411552 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.004 local terms energy: -140.934317 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -488.910026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032497 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -136.195 Base-Backbone interact. energy: 1.360 local terms energy: -130.099437 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -440.977179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.977179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.407370 (E_RNA) where: Base-Base interactions energy: -317.547 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.127 local terms energy: -132.733289 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -483.352193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.352193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.874865 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.307 local terms energy: -118.470535 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -46.275 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -577.047824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390936 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.002 local terms energy: -159.253048 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -576.631322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907731 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.002 local terms energy: -165.647778 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -564.025360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168011 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.002 local terms energy: -160.875929 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -561.827304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093433 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.041 local terms energy: -153.544253 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.538 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -549.304370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922954 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.207 local terms energy: -148.368063 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -49.542 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -545.479069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165952 (E_RNA) where: Base-Base interactions energy: -396.577 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.004 local terms energy: -149.584596 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.441 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -522.392115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.392115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234477 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.006 local terms energy: -130.389944 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -459.956400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.956400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.190210 (E_RNA) where: Base-Base interactions energy: -343.889 where: short stacking energy: -130.092 Base-Backbone interact. energy: -0.582 local terms energy: -117.719409 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -510.941720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.941720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.349456 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.085 local terms energy: -144.219161 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -415.865396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.865396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.773247 (E_RNA) where: Base-Base interactions energy: -306.082 where: short stacking energy: -103.402 Base-Backbone interact. energy: -0.016 local terms energy: -113.675309 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -34.466 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -585.867817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060966 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -168.937185 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.530 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -577.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918575 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.000 local terms energy: -166.299922 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -560.323453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482914 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.165 local terms energy: -146.557767 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -49.570 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -561.231582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360456 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -149.980885 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -547.853812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403650 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.631 local terms energy: -154.813942 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.746 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: 399 Temperature: 1.150000 Total energy: -521.385226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.060746 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.035 local terms energy: -130.035324 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -48.933 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -547.156587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816467 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.804316 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -513.513418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.513418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062740 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.307 local terms energy: -126.388635 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -484.292435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.292435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.017343 (E_RNA) where: Base-Base interactions energy: -351.471 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.614 local terms energy: -132.933004 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -429.340787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.340787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324461 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -111.237 Base-Backbone interact. energy: 1.676 local terms energy: -113.557574 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -578.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.958494 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.001 local terms energy: -159.445483 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.875 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -582.816705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912549 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.000 local terms energy: -167.393398 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -575.492555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795258 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.000 local terms energy: -160.638181 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -559.676326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974702 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.001 local terms energy: -146.184767 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.545 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -539.878002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.316290 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.002 local terms energy: -146.547595 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.804 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -554.119660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477956 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.166 local terms energy: -138.285177 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.100 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -544.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961140 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.003 local terms energy: -136.905034 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -521.567239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.567239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066992 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.003 local terms energy: -137.746099 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -474.064757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221126 (E_RNA) where: Base-Base interactions energy: -342.842 where: short stacking energy: -119.220 Base-Backbone interact. energy: -1.924 local terms energy: -130.454714 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.459 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: 400 Temperature: 1.350000 Total energy: -452.267069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.267069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.881062 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -118.132 Base-Backbone interact. energy: 1.558 local terms energy: -128.218732 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -579.632759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969791 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.158 local terms energy: -164.136579 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.464 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -583.455694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702540 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.008 local terms energy: -169.929023 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.962 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -571.861009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108196 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.009 local terms energy: -159.038246 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -52.008 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -552.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566185 (E_RNA) where: Base-Base interactions energy: -394.747 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.008 local terms energy: -158.126173 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -557.731569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206762 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.121722 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -52.841 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: 401 Temperature: 1.150000 Total energy: -552.505435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792003 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.002 local terms energy: -143.214080 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -539.505785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809331 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.004 local terms energy: -148.055639 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.367 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -543.437465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876841 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.004 local terms energy: -152.628295 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.268 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -469.095528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.095528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.109165 (E_RNA) where: Base-Base interactions energy: -348.739 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.124 local terms energy: -123.246565 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -37.921 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -431.762621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.762621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330222 (E_RNA) where: Base-Base interactions energy: -317.482 where: short stacking energy: -115.882 Base-Backbone interact. energy: 0.327 local terms energy: -119.174901 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -576.460239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.460239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619735 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.364 local terms energy: -162.795861 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.102 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -579.403436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600207 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.000 local terms energy: -162.685285 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -565.838465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323383 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.002 local terms energy: -163.931034 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.911 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -541.581419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.581419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.744385 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.086 local terms energy: -150.351767 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -547.791902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219491 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.043 local terms energy: -154.292139 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.492 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -560.369150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617868 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.043 local terms energy: -166.610141 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -545.728281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.728281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134746 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.007 local terms energy: -151.648756 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -529.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445427 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.003 local terms energy: -148.390286 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.265 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -461.599071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.599071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.675758 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -120.873 Base-Backbone interact. energy: 0.847 local terms energy: -121.626072 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -34.591 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -443.732645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.732645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.828952 (E_RNA) where: Base-Base interactions energy: -328.720 where: short stacking energy: -112.771 Base-Backbone interact. energy: 0.596 local terms energy: -118.704851 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -573.121554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288136 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.006 local terms energy: -157.024412 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -51.599 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -571.711640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942559 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.181538 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.721 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: 403 Temperature: 1.000000 Total energy: -564.381032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556435 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.239 local terms energy: -151.706334 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -551.387014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527992 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.008 local terms energy: -146.246215 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -548.445667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690596 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.001 local terms energy: -149.196820 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -550.367598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262352 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.000 local terms energy: -158.326046 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.190 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -541.635487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.175893 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.004 local terms energy: -152.642137 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -532.157530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.457489 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.002 local terms energy: -138.525434 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -443.380153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.380153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.724103 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.950 local terms energy: -130.510183 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 3.344 (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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -441.673767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.048425 (E_RNA) where: Base-Base interactions energy: -330.974 where: short stacking energy: -119.976 Base-Backbone interact. energy: 3.065 local terms energy: -118.139942 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -578.845938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099917 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.018 local terms energy: -163.724284 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -570.986710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198337 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.001 local terms energy: -161.748904 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.305 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -549.756412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041360 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.764 local terms energy: -157.225401 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -568.227929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.823359 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.123582 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -570.305643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037265 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.003 local terms energy: -160.157004 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.787 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -531.969237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347629 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.061 local terms energy: -140.808024 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -543.424722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103201 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.072 local terms energy: -145.454220 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.631 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -536.974394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652029 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.001 local terms energy: -139.882079 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -457.880565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.880565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.678362 (E_RNA) where: Base-Base interactions energy: -335.001 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.739 local terms energy: -122.937733 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -421.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.498501 (E_RNA) where: Base-Base interactions energy: -316.452 where: short stacking energy: -124.027 Base-Backbone interact. energy: 0.692 local terms energy: -113.738555 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -578.176970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581767 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.158 local terms energy: -167.293668 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -573.402179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732853 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -155.718216 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -552.899717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166828 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.001 local terms energy: -143.466204 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -561.756209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.756209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952960 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.000 local terms energy: -156.395320 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -554.314614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.314614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874844 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.162433 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -542.493790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.493790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783195 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.007 local terms energy: -138.392673 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.042 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -539.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.452106 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.030 local terms energy: -148.525456 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -535.917966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.558082 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.241 local terms energy: -150.237731 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.055 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -446.766485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.766485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.322189 (E_RNA) where: Base-Base interactions energy: -326.228 where: short stacking energy: -111.006 Base-Backbone interact. energy: -1.133 local terms energy: -120.961370 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -422.244128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.244128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.970386 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -106.809 Base-Backbone interact. energy: 1.171 local terms energy: -112.840988 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 4.726 (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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -574.617101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853457 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -154.160356 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -580.774568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139837 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.169 local terms energy: -168.230830 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -569.432320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.432320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622735 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.003 local terms energy: -162.734809 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -545.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.770112 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.062 local terms energy: -152.153922 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -551.872928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085088 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.149 local terms energy: -155.003674 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -555.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892650 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.016 local terms energy: -158.425890 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.797 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -542.705776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339965 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.001 local terms energy: -151.150954 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -531.149137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.481507 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.003 local terms energy: -137.253924 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -480.742628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330445 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.117 local terms energy: -138.069332 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -426.964341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.964341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.506559 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -117.639 Base-Backbone interact. energy: 0.109 local terms energy: -119.115398 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -580.162960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.162960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690216 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.003 local terms energy: -170.170757 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -577.793647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.793647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098993 (E_RNA) where: Base-Base interactions energy: -409.906 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.001 local terms energy: -168.191905 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -574.251259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.251259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361434 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.000 local terms energy: -160.321849 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.374 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -560.953250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327708 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.128 local terms energy: -159.459811 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -540.483927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.483927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585737 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.018 local terms energy: -144.624128 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -543.295207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645704 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.592 local terms energy: -150.088370 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -46.576 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -535.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056847 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -153.852 Base-Backbone interact. energy: 0.024 local terms energy: -153.106213 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -46.776 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -474.746545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.746545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.713152 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -122.774 Base-Backbone interact. energy: -0.027 local terms energy: -124.064062 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -34.339 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -516.401706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.401706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835170 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.633 local terms energy: -146.339765 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -466.253871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.253871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596279 (E_RNA) where: Base-Base interactions energy: -340.083 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.138 local terms energy: -127.375210 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -586.702936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852631 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -161.524391 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -571.325465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679206 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.003 local terms energy: -153.559679 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -558.893560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.348715 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.295902 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -565.597102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948530 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.769802 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -50.711 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -545.767205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.767205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.343896 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.010 local terms energy: -138.879564 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -547.272416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514443 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.004 local terms energy: -146.698802 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -536.418600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986181 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.033 local terms energy: -143.890314 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.865 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -470.580214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.580214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.034399 (E_RNA) where: Base-Base interactions energy: -337.672 where: short stacking energy: -123.821 Base-Backbone interact. energy: 0.868 local terms energy: -135.229762 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.242 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -465.975816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.975816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526487 (E_RNA) where: Base-Base interactions energy: -332.675 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.754 local terms energy: -134.097343 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -526.791369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998078 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.128 local terms energy: -133.525792 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -583.500916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682096 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.002 local terms energy: -167.643739 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -573.269615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474409 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.028 local terms energy: -165.562558 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -568.525021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763186 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.002 local terms energy: -162.899011 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -52.000 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: 409 Temperature: 1.050000 Total energy: -549.148890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601413 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.028 local terms energy: -147.249768 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -562.873531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506434 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -153.121571 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -545.119125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451249 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.012 local terms energy: -147.856062 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.568 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -536.220836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579293 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.211 local terms energy: -142.198708 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -462.550776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.550776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.955158 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -125.692 Base-Backbone interact. energy: 0.407 local terms energy: -124.313503 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.506 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -465.484684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.899306 (E_RNA) where: Base-Base interactions energy: -356.782 where: short stacking energy: -125.347 Base-Backbone interact. energy: 1.451 local terms energy: -112.568414 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -33.947 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -506.520617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.520617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294309 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.300 local terms energy: -132.643880 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -579.181716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402340 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.000 local terms energy: -157.617737 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -579.123550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229406 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.000 local terms energy: -168.739407 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -566.837892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311947 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.006 local terms energy: -159.051172 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -559.324837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670620 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.003 local terms energy: -152.722531 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.685 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -557.774073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292533 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.239 local terms energy: -154.917471 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.592 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: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -549.536080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634136 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.241 local terms energy: -141.510128 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -51.546 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -529.229914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.229914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.428088 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.002 local terms energy: -150.999604 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 1.198 (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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -461.177381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069802 (E_RNA) where: Base-Base interactions energy: -350.443 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.330 local terms energy: -116.296911 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -535.411871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.411871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701114 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.109 local terms energy: -148.232195 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -466.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110555 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -119.744 Base-Backbone interact. energy: 0.667 local terms energy: -124.932843 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -584.933439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980913 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.000 local terms energy: -166.762806 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.008 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -579.372395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562345 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.000 local terms energy: -165.417795 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -573.643125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722404 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.003 local terms energy: -160.202273 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -565.594406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916392 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.464465 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -563.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052820 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.000 local terms energy: -159.888765 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -542.378090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.074687 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.007 local terms energy: -151.497899 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -541.759686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.759686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.493969 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.003 local terms energy: -147.676779 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.796 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: 411 Temperature: 1.250000 Total energy: -541.152968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985537 (E_RNA) where: Base-Base interactions energy: -393.530 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.007 local terms energy: -148.448091 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -462.930968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.362075 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.162 local terms energy: -132.305864 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -461.720293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.720293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.489570 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -120.993 Base-Backbone interact. energy: 0.418 local terms energy: -123.603838 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -577.412025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473162 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -155.960 Base-Backbone interact. energy: 0.088 local terms energy: -158.376561 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -572.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183134 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -157.783 Base-Backbone interact. energy: 0.044 local terms energy: -159.264811 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -47.559 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -567.451795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690567 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.043 local terms energy: -154.976198 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -569.176861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529914 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.000 local terms energy: -157.934672 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -559.436939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713029 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.042 local terms energy: -154.469235 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -550.420692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762785 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.003 local terms energy: -156.902094 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -533.802621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315850 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.034 local terms energy: -148.673673 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -537.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817750 (E_RNA) where: Base-Base interactions energy: -386.363 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.379 local terms energy: -151.074895 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -448.937723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.946227 (E_RNA) where: Base-Base interactions energy: -332.394 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.061 local terms energy: -117.491847 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -443.886555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.886555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.599732 (E_RNA) where: Base-Base interactions energy: -315.186 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.635 local terms energy: -130.778371 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -578.568369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671293 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.001 local terms energy: -164.795965 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -579.598288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.987575 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.574 local terms energy: -163.859891 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.332 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: 413 Temperature: 1.000000 Total energy: -566.310634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715400 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.500578 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -565.293253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750443 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.001 local terms energy: -159.371925 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -562.248425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669592 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.008 local terms energy: -159.885414 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -51.687 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -546.825603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.385332 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.001 local terms energy: -154.096534 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -534.488831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751114 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.002 local terms energy: -146.438332 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -539.676631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803338 (E_RNA) where: Base-Base interactions energy: -397.716 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.082 local terms energy: -142.005884 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.925 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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -461.371961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.371961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.753528 (E_RNA) where: Base-Base interactions energy: -347.938 where: short stacking energy: -126.549 Base-Backbone interact. energy: 1.743 local terms energy: -120.558894 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -422.750165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.750165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.337732 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.503 local terms energy: -107.532955 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 3.588 (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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -580.475318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776914 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.013 local terms energy: -163.136339 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.326 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -570.121373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379996 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.001 local terms energy: -161.108874 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -568.612983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778527 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.167 local terms energy: -156.897885 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.473 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -553.696099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944236 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.010 local terms energy: -157.067299 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -560.896808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206822 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.000 local terms energy: -163.509003 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.668 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -548.777559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126008 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.002 local terms energy: -147.076990 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.645 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -531.855578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.855578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255074 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.001 local terms energy: -133.764269 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -550.976879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955292 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.001 local terms energy: -158.093116 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.978 (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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -451.991505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.434613 (E_RNA) where: Base-Base interactions energy: -344.220 where: short stacking energy: -121.793 Base-Backbone interact. energy: 5.953 local terms energy: -116.167615 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -34.209 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -420.042863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.042863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.615993 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -110.979 Base-Backbone interact. energy: 1.398 local terms energy: -118.441812 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -33.779 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -576.537936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969820 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.201585 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -568.882143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238833 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.008 local terms energy: -160.812886 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -575.902413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051953 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.558948 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -574.150907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175494 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.575 local terms energy: -165.444607 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -555.278703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.278703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524614 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.003 local terms energy: -160.836394 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -544.871156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.871156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065709 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.001 local terms energy: -147.592561 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -548.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099391 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.001 local terms energy: -148.346382 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -528.152188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120566 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.021 local terms energy: -140.938841 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -466.109749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013539 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.126 local terms energy: -126.159067 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -431.443735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.443735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.056947 (E_RNA) where: Base-Base interactions energy: -321.221 where: short stacking energy: -119.262 Base-Backbone interact. energy: -0.278 local terms energy: -119.557397 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -574.509752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828335 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.000 local terms energy: -158.346326 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -565.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856474 (E_RNA) where: Base-Base interactions energy: -410.082 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.000 local terms energy: -155.774605 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -563.130999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543167 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.001 local terms energy: -159.653703 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -558.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.832411 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.001 local terms energy: -154.737321 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -50.072 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: 416 Temperature: 1.100000 Total energy: -559.858693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570208 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.357430 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.515 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -540.887698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031083 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.001 local terms energy: -145.655252 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -47.264 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -549.084635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.523849 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.002 local terms energy: -152.707471 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -536.982714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684663 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.128 local terms energy: -147.146318 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -478.196678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.405408 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -132.823 Base-Backbone interact. energy: 1.276 local terms energy: -121.510828 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.209 (S_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: 416 Temperature: 1.350000 Total energy: -448.631291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.631291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.686300 (E_RNA) where: Base-Base interactions energy: -321.051 where: short stacking energy: -116.003 Base-Backbone interact. energy: 0.912 local terms energy: -130.546876 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -579.100194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309204 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -161.635108 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -580.125854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.125854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529470 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.575 local terms energy: -165.524912 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.491 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -575.827863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073456 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.157 local terms energy: -163.054022 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.782 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -561.754514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973427 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.001 local terms energy: -156.685271 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -542.167023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265495 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.125 local terms energy: -144.308056 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -548.995617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684573 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.151 local terms energy: -151.173468 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -532.097758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.097758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468645 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.001 local terms energy: -135.152878 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -532.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211179 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.000 local terms energy: -140.162239 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -454.754231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.754231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.484564 (E_RNA) where: Base-Base interactions energy: -337.283 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.598 local terms energy: -120.603436 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -445.849300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.849300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.758937 (E_RNA) where: Base-Base interactions energy: -333.964 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.093 local terms energy: -113.701904 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -35.459 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: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -584.381502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564110 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.001 local terms energy: -165.403337 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -577.938240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410149 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.003 local terms energy: -161.554921 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -564.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265978 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -159.641 Base-Backbone interact. energy: 1.453 local terms energy: -159.347222 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -561.491485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723161 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.013 local terms energy: -154.791032 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -49.483 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -564.412037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638219 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -163.443 Base-Backbone interact. energy: 0.219 local terms energy: -154.360866 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.197 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -525.816857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.816857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078296 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.001 local terms energy: -131.121581 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -5.402 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -538.659014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.659014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959046 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.000 local terms energy: -149.884881 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -523.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206370 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.138 local terms energy: -148.928446 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -460.243722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.243722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.446411 (E_RNA) where: Base-Base interactions energy: -341.575 where: short stacking energy: -118.702 Base-Backbone interact. energy: 0.505 local terms energy: -120.376372 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -457.678268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.227077 (E_RNA) where: Base-Base interactions energy: -349.006 where: short stacking energy: -126.308 Base-Backbone interact. energy: -0.792 local terms energy: -111.429519 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -586.128741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428922 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.003 local terms energy: -169.537942 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.985 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: 419 Temperature: 0.950000 Total energy: -572.773005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015154 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.003 local terms energy: -163.796233 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -52.728 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -573.225590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613819 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.015 local terms energy: -161.737965 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.074883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408900 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.008 local terms energy: -155.660182 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -561.803370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248697 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.400 local terms energy: -158.679084 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -549.861716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415766 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.004 local terms energy: -155.481186 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -515.709233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313949 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.042 local terms energy: -137.507663 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -527.037671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.037671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.906570 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.589 local terms energy: -147.888398 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.869 (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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -461.938664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.938664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.297989 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -119.333 Base-Backbone interact. energy: -1.334 local terms energy: -125.261019 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -444.753296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.134033 (E_RNA) where: Base-Base interactions energy: -325.189 where: short stacking energy: -118.910 Base-Backbone interact. energy: 3.463 local terms energy: -126.408008 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -583.481733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686313 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.001 local terms energy: -167.199108 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.362 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -571.232211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.232211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542688 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.001 local terms energy: -159.818235 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -570.198641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587041 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.127 local terms energy: -167.190914 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -558.871306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302872 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.109 local terms energy: -147.881256 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -546.329053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495476 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.001 local terms energy: -154.448070 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -548.032241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849430 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.003 local terms energy: -148.944482 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -518.732031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.322571 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.003 local terms energy: -135.225354 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -519.571884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.571884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.988314 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -139.763 Base-Backbone interact. energy: -0.048 local terms energy: -140.985081 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -453.624052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.624052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.166681 (E_RNA) where: Base-Base interactions energy: -334.877 where: short stacking energy: -121.802 Base-Backbone interact. energy: 0.690 local terms energy: -121.979780 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -426.154392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.154392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.206055 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.229 local terms energy: -111.320266 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -589.898330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082181 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -170.684628 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.724 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -561.838116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156842 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.513 local terms energy: -153.023904 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -568.203053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.203053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504874 (E_RNA) where: Base-Base interactions energy: -413.680 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -154.824280 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.545 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -556.309300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.309300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822731 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.006 local terms energy: -147.340170 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.677 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -546.682287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.092417 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.043 local terms energy: -139.776785 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -527.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074466 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.003 local terms energy: -144.794464 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -543.895405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.895405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461876 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.292 local terms energy: -145.218197 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -49.424 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -521.447116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.060525 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.015 local terms energy: -133.087069 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -46.704 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -463.770390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922859 (E_RNA) where: Base-Base interactions energy: -344.807 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.752 local terms energy: -119.363395 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -431.141302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.141302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.262005 (E_RNA) where: Base-Base interactions energy: -325.607 where: short stacking energy: -110.699 Base-Backbone interact. energy: 0.764 local terms energy: -108.418773 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -579.325869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456930 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.288 local terms energy: -161.734002 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.785 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -572.582836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072461 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.002 local terms energy: -170.083386 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -567.358935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874381 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.012 local terms energy: -154.636866 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -562.735352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077381 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.004 local terms energy: -152.227611 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -52.401 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: 422 Temperature: 1.100000 Total energy: -555.012827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.012827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116827 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.001 local terms energy: -153.427802 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -524.237688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734462 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -144.777 Base-Backbone interact. energy: 1.487 local terms energy: -141.201161 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -40.885 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -538.843162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267499 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.016 local terms energy: -139.070349 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -48.895 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -520.316381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516490 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.006 local terms energy: -143.032753 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -462.711482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.711482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.974524 (E_RNA) where: Base-Base interactions energy: -342.669 where: short stacking energy: -126.460 Base-Backbone interact. energy: 0.319 local terms energy: -122.625323 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -445.165954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.165954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.719660 (E_RNA) where: Base-Base interactions energy: -338.618 where: short stacking energy: -117.741 Base-Backbone interact. energy: 2.130 local terms energy: -112.231271 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -579.389563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550370 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.001 local terms energy: -162.232998 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -576.466153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903601 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.003 local terms energy: -163.246724 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -569.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489691 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.757514 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -52.692 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: 423 Temperature: 1.050000 Total energy: -560.596379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861470 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.002 local terms energy: -156.920260 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -547.146083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589692 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.004 local terms energy: -157.478296 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.733 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -538.578742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800380 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.044 local terms energy: -140.128021 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.467 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: 423 Temperature: 1.200000 Total energy: -511.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761674 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.015 local terms energy: -124.100337 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -38.489 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -513.805839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205256 (E_RNA) where: Base-Base interactions energy: -375.836 where: short stacking energy: -144.035 Base-Backbone interact. energy: 0.104 local terms energy: -138.616994 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -475.809009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734068 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -125.041 Base-Backbone interact. energy: 0.280 local terms energy: -124.326580 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.117 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -481.341174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.330932 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -126.253 Base-Backbone interact. energy: 0.328 local terms energy: -131.096193 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.990 (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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -573.962369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.191106 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.002 local terms energy: -165.997891 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.691 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -578.191818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620943 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.008 local terms energy: -158.303474 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -52.071 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: 424 Temperature: 1.000000 Total energy: -574.440733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580424 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.006 local terms energy: -151.939965 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -563.905574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343947 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.002 local terms energy: -151.753057 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -549.831138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114803 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.002 local terms energy: -151.759155 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.067 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -538.888692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.888692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.263262 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.002 local terms energy: -144.744999 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -508.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715045 (E_RNA) where: Base-Base interactions energy: -389.160 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.064 local terms energy: -119.491369 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -40.490 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -509.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151975 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.496 local terms energy: -138.947590 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -447.434954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.434954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.432559 (E_RNA) where: Base-Base interactions energy: -335.188 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.039 local terms energy: -116.205645 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 3.998 (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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -463.502971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.836185 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.556 local terms energy: -129.925761 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.333 (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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -574.431681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552341 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.044 local terms energy: -160.863209 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -579.354740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675933 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.000 local terms energy: -165.709510 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.513 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -562.481597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.481597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800055 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.002 local terms energy: -161.951460 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -52.021 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -557.709998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180188 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.125 local terms energy: -143.419243 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -49.330 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -545.218577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527691 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.003 local terms energy: -143.224229 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -543.277514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912202 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.014 local terms energy: -142.495762 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -500.040607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.040607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879335 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -134.013 Base-Backbone interact. energy: -0.045 local terms energy: -127.281684 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -42.844 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: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -534.555820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078765 (E_RNA) where: Base-Base interactions energy: -388.687 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.002 local terms energy: -146.390128 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -463.950436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.950436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731687 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -119.564 Base-Backbone interact. energy: -0.150 local terms energy: -118.689896 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -471.441734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792960 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -121.450 Base-Backbone interact. energy: -1.305 local terms energy: -119.351306 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.393 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -576.330779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297509 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.049 local terms energy: -165.018497 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.161 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -566.095053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301579 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.003 local terms energy: -155.262298 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -567.890431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995879 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.004 local terms energy: -156.476592 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -566.844714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180123 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -160.987358 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -549.619082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839723 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.002 local terms energy: -152.520174 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.523 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -539.935211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279801 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.010 local terms energy: -146.483710 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -48.154 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -528.012634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.012634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276300 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.009 local terms energy: -134.179178 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -479.633788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.633788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.716307 (E_RNA) where: Base-Base interactions energy: -351.459 where: short stacking energy: -133.001 Base-Backbone interact. energy: 1.011 local terms energy: -130.269029 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -464.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581522 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.374 local terms energy: -121.445347 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -379.340817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.340817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.336578 (E_RNA) where: Base-Base interactions energy: -291.911 where: short stacking energy: -102.865 Base-Backbone interact. energy: 4.141 local terms energy: -101.567138 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -575.325332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748754 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.294 local terms energy: -160.006760 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -569.225354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595531 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.003 local terms energy: -156.230315 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -565.644994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875110 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.001 local terms energy: -156.653688 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -562.222616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434644 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.029 local terms energy: -154.826799 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -558.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915798 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.000 local terms energy: -149.590458 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.107 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: 427 Temperature: 1.150000 Total energy: -547.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682632 (E_RNA) where: Base-Base interactions energy: -397.378 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.203 local terms energy: -150.102013 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.705 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -526.099206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030109 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.006 local terms energy: -143.985071 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -501.645926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.645926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.549631 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -130.804 Base-Backbone interact. energy: 4.728 local terms energy: -149.221337 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -41.260 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -476.605086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.605086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155878 (E_RNA) where: Base-Base interactions energy: -346.010 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.024 local terms energy: -131.122235 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -38.661 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -418.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957346 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -111.862 Base-Backbone interact. energy: 3.695 local terms energy: -109.045100 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -573.791106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285306 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.572774 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.129 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -575.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501941 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.001 local terms energy: -154.629121 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.327 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -565.533458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795352 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.123 local terms energy: -156.832867 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -566.568840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787067 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.165 local terms energy: -149.783362 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.745 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -555.108186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.108186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355280 (E_RNA) where: Base-Base interactions energy: -409.236 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.002 local terms energy: -146.116911 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -536.059836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161266 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.029 local terms energy: -145.450567 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.833 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -504.422864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.422864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772090 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.824 local terms energy: -129.419517 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -522.632268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783844 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.003 local terms energy: -130.134278 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -47.842 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: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -415.665971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.665971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.456895 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -107.688 Base-Backbone interact. energy: 1.048 local terms energy: -115.650141 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -463.987088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.965171 (E_RNA) where: Base-Base interactions energy: -343.015 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.090 local terms energy: -123.860992 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -579.660443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769940 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.492792 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.109 (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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -572.800306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052167 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.003 local terms energy: -157.989751 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -567.959664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152706 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.001 local terms energy: -154.435838 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -565.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728519 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.002 local terms energy: -158.948608 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.282 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -557.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685523 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.002 local terms energy: -152.024194 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -502.731751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.731751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218910 (E_RNA) where: Base-Base interactions energy: -364.701 where: short stacking energy: -130.740 Base-Backbone interact. energy: 0.105 local terms energy: -139.622656 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.181 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -525.555162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786362 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.016 local terms energy: -134.425359 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -534.605029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057720 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.003 local terms energy: -148.366249 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -424.783644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.783644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.225798 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -111.414 Base-Backbone interact. energy: 2.587 local terms energy: -111.348726 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -446.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368719 (E_RNA) where: Base-Base interactions energy: -328.181 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.018 local terms energy: -120.170457 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -575.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223706 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.685795 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.277 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: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -572.009141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236887 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.045 local terms energy: -161.015783 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -562.240396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821056 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.042 local terms energy: -146.122947 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -562.794281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.233213 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.489 local terms energy: -159.626109 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.928 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -552.617533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556648 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -154.764 Base-Backbone interact. energy: 1.215 local terms energy: -150.873551 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -499.918709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.918709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168662 (E_RNA) where: Base-Base interactions energy: -354.173 where: short stacking energy: -129.181 Base-Backbone interact. energy: 0.361 local terms energy: -150.357115 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 4.250 (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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -540.496683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037073 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.003 local terms energy: -140.522858 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.540 (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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -522.462051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.083839 (E_RNA) where: Base-Base interactions energy: -384.297 where: short stacking energy: -143.474 Base-Backbone interact. energy: 4.533 local terms energy: -143.319720 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -475.691434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.691434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.222519 (E_RNA) where: Base-Base interactions energy: -343.491 where: short stacking energy: -122.599 Base-Backbone interact. energy: 0.570 local terms energy: -137.301781 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -403.827044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.827044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.857949 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -104.673 Base-Backbone interact. energy: 2.290 local terms energy: -110.124579 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -571.496983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688786 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.002 local terms energy: -153.485073 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -561.295358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755150 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -151.437 Base-Backbone interact. energy: 0.023 local terms energy: -153.438332 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -50.061 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.800111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948165 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.003 local terms energy: -155.537793 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -51.190 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -557.266565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745917 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.230 local terms energy: -156.776520 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -544.836653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.836653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633406 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.006 local terms energy: -139.416862 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -550.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.073322 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.002 local terms energy: -149.949471 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -483.493546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.493546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.309984 (E_RNA) where: Base-Base interactions energy: -348.646 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.978 local terms energy: -136.642178 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -527.045534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655876 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.000 local terms energy: -138.344479 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -465.108319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.265145 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.104 local terms energy: -118.511223 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -405.671401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.671401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.869646 (E_RNA) where: Base-Base interactions energy: -292.034 where: short stacking energy: -102.645 Base-Backbone interact. energy: -0.380 local terms energy: -120.455281 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -587.137602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413511 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.000 local terms energy: -161.078032 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -558.417291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026309 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.002 local terms energy: -155.132732 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -569.859207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414490 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.133 local terms energy: -160.755936 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -552.983243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.271222 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.007 local terms energy: -149.128076 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.919 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: 432 Temperature: 1.100000 Total energy: -553.751016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.115103 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.001 local terms energy: -149.829211 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -549.565531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.565531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775622 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.006 local terms energy: -143.765286 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -543.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501325 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.006 local terms energy: -138.646133 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -48.065 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -477.541962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621259 (E_RNA) where: Base-Base interactions energy: -348.322 where: short stacking energy: -119.332 Base-Backbone interact. energy: 0.052 local terms energy: -130.351963 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -467.883450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469864 (E_RNA) where: Base-Base interactions energy: -348.844 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.301 local terms energy: -121.324888 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -379.572656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.572656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.320446 (E_RNA) where: Base-Base interactions energy: -277.211 where: short stacking energy: -96.330 Base-Backbone interact. energy: -1.181 local terms energy: -111.929109 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -575.973367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204515 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.656545 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -582.453088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028042 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.280 local terms energy: -161.879873 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.486 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -572.614535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098177 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.008 local terms energy: -163.550598 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.006 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -552.354717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766867 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.016 local terms energy: -149.740284 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -560.461096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236111 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.921854 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.810 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -549.387673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696921 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.001 local terms energy: -163.062366 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -533.405273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.405273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.685548 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.002 local terms energy: -138.630921 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -477.397486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.397486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.218848 (E_RNA) where: Base-Base interactions energy: -342.741 where: short stacking energy: -124.930 Base-Backbone interact. energy: -0.006 local terms energy: -140.805768 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -456.130011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.130011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539291 (E_RNA) where: Base-Base interactions energy: -339.166 where: short stacking energy: -118.683 Base-Backbone interact. energy: 0.175 local terms energy: -121.548758 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -414.600814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.600814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.171461 (E_RNA) where: Base-Base interactions energy: -313.353 where: short stacking energy: -113.569 Base-Backbone interact. energy: -1.095 local terms energy: -108.722934 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -576.214254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517307 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.123 local terms energy: -164.200026 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -561.112892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270420 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.002 local terms energy: -154.433977 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -559.624363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955008 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.019 local terms energy: -155.061013 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -561.938117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173109 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.003 local terms energy: -156.490580 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.728 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -546.180564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699320 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -154.612 Base-Backbone interact. energy: 0.157 local terms energy: -152.221807 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -547.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584513 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.005 local terms energy: -157.072352 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -50.926 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -537.535079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021625 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.012 local terms energy: -152.670706 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -471.320810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.320810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.782144 (E_RNA) where: Base-Base interactions energy: -348.165 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.003 local terms energy: -125.949427 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -472.585938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.998604 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -123.077 Base-Backbone interact. energy: 2.439 local terms energy: -122.913426 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -418.281037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.281037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.314254 (E_RNA) where: Base-Base interactions energy: -310.534 where: short stacking energy: -101.389 Base-Backbone interact. energy: 1.665 local terms energy: -114.445723 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -581.303713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474802 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.001 local terms energy: -164.694321 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -576.910471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210254 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.001 local terms energy: -160.710856 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -559.179323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.179323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867977 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.292 local terms energy: -158.965594 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -550.490704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916971 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.026 local terms energy: -154.780521 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -548.833915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046296 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.001 local terms energy: -154.869638 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.503 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -556.644957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802381 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.001 local terms energy: -153.133249 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.065 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -537.719289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252218 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.177 local terms energy: -144.288881 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.708 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: 435 Temperature: 1.250000 Total energy: -476.528489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.070466 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -124.385 Base-Backbone interact. energy: 2.889 local terms energy: -121.244751 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -462.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.920604 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.299 local terms energy: -128.523134 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -397.180648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.180648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.899430 (E_RNA) where: Base-Base interactions energy: -291.464 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.577 local terms energy: -113.857699 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -574.497034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863292 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.166 local terms energy: -155.409994 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -576.974574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162206 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.009 local terms energy: -157.485100 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -554.010949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478511 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.013 local terms energy: -155.533782 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -553.687121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904252 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.013 local terms energy: -152.375322 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -557.453774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.453774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922998 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.002 local terms energy: -152.146021 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.456 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: 436 Temperature: 1.150000 Total energy: -547.170327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368251 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.002 local terms energy: -147.454342 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -550.100703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.501581 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -147.231 Base-Backbone interact. energy: 2.129 local terms energy: -156.694176 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -475.755995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.755995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.954805 (E_RNA) where: Base-Base interactions energy: -344.510 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.160 local terms energy: -135.285258 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -465.646169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.904435 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -120.743 Base-Backbone interact. energy: -1.121 local terms energy: -122.853630 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -412.863834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.863834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.841859 (E_RNA) where: Base-Base interactions energy: -296.922 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.532 local terms energy: -116.387766 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -569.877530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152212 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.001 local terms energy: -154.185128 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -566.417731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790815 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.018 local terms energy: -154.854225 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -571.900114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077169 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.000 local terms energy: -160.754285 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -560.142369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688113 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.002 local terms energy: -149.144091 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -48.756 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -547.944434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304469 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.002 local terms energy: -142.266565 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -542.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034459 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.003 local terms energy: -149.222065 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -530.599235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.413271 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.005 local terms energy: -136.188805 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -469.861378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.861378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.894531 (E_RNA) where: Base-Base interactions energy: -336.368 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.984 local terms energy: -135.542522 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -479.818848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.282195 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.740 local terms energy: -124.974198 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 2.463 (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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -390.599100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465309 (E_RNA) where: Base-Base interactions energy: -286.273 where: short stacking energy: -97.956 Base-Backbone interact. energy: 2.417 local terms energy: -108.609294 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -578.888825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164749 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.010 local terms energy: -167.082620 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -570.095265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468315 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.000 local terms energy: -155.682037 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -572.230701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339723 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -160.816270 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -562.939802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028156 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.156 local terms energy: -158.713859 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.304 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: 438 Temperature: 1.100000 Total energy: -550.011530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788936 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.454079 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -544.882546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383711 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.637 local terms energy: -143.585136 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -529.704940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426136 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.087 local terms energy: -143.275580 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.826 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: 438 Temperature: 1.250000 Total energy: -464.770952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.770952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789303 (E_RNA) where: Base-Base interactions energy: -333.716 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.037 local terms energy: -134.036251 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -458.964721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.223741 (E_RNA) where: Base-Base interactions energy: -346.166 where: short stacking energy: -130.275 Base-Backbone interact. energy: 0.653 local terms energy: -122.834939 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -378.110175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.110175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.584630 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -91.339 Base-Backbone interact. energy: -1.338 local terms energy: -119.600445 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -579.312231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651369 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.003 local terms energy: -166.998120 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -572.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514742 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.007 local terms energy: -154.131537 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -566.655387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828826 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.290 local terms energy: -157.087057 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -554.747579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.245972 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.004 local terms energy: -154.484675 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -563.906697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171507 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.239 local terms energy: -157.957977 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.676 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -552.138314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239462 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.016 local terms energy: -150.387461 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.101 (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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -555.585528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816622 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.001 local terms energy: -150.977917 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -480.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791013 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -134.905 Base-Backbone interact. energy: 2.105 local terms energy: -128.937355 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -452.235612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.696542 (E_RNA) where: Base-Base interactions energy: -318.559 where: short stacking energy: -115.160 Base-Backbone interact. energy: -0.003 local terms energy: -137.134846 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -396.482143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.571685 (E_RNA) where: Base-Base interactions energy: -300.403 where: short stacking energy: -98.101 Base-Backbone interact. energy: 1.421 local terms energy: -102.589721 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -585.925860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126439 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.000 local terms energy: -172.038604 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -574.787076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909024 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.008 local terms energy: -159.410913 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.616 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: 440 Temperature: 1.000000 Total energy: -571.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655335 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.001 local terms energy: -159.074598 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -559.876748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107195 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.000 local terms energy: -155.612788 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -559.611040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972682 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.006 local terms energy: -160.873592 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -538.594037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735579 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.017 local terms energy: -146.676872 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -538.630307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.630307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772826 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -152.999 Base-Backbone interact. energy: 0.327 local terms energy: -136.848438 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -494.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581440 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -131.544 Base-Backbone interact. energy: 1.850 local terms energy: -139.060537 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -394.804525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.045361 (E_RNA) where: Base-Base interactions energy: -284.541 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.258 local terms energy: -116.245854 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -425.584184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.584184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.301398 (E_RNA) where: Base-Base interactions energy: -310.471 where: short stacking energy: -118.985 Base-Backbone interact. energy: -1.261 local terms energy: -118.568949 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -582.927332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721777 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.157 local terms energy: -168.976002 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -568.062989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167691 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.002 local terms energy: -159.945979 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -565.957008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812149 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.001 local terms energy: -159.207896 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.466 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -558.737507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382329 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.002 local terms energy: -159.318709 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.204 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -546.252475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060103 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.001 local terms energy: -144.149748 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.805 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -550.020987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250842 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.013 local terms energy: -146.002367 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.927 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -532.135052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.383063 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.005 local terms energy: -145.403537 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.250 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: 441 Temperature: 1.250000 Total energy: -485.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929423 (E_RNA) where: Base-Base interactions energy: -356.427 where: short stacking energy: -136.346 Base-Backbone interact. energy: 0.485 local terms energy: -129.986971 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -37.095 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -401.858136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.858136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.649327 (E_RNA) where: Base-Base interactions energy: -297.147 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.308 local terms energy: -112.193723 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -445.614828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.614828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.686337 (E_RNA) where: Base-Base interactions energy: -323.671 where: short stacking energy: -124.586 Base-Backbone interact. energy: 1.020 local terms energy: -127.035630 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -575.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311973 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.008 local terms energy: -156.682306 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -573.926111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142052 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.002 local terms energy: -165.495715 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.104 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -561.359786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586054 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.282 local terms energy: -155.200771 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -561.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928302 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.041 local terms energy: -168.183010 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -551.507637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.507637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884488 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.007 local terms energy: -150.971708 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -552.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436881 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.001 local terms energy: -153.348588 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.469 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -482.967117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.967117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873257 (E_RNA) where: Base-Base interactions energy: -361.985 where: short stacking energy: -128.070 Base-Backbone interact. energy: -0.648 local terms energy: -121.511094 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -518.046807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.133554 (E_RNA) where: Base-Base interactions energy: -375.199 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.027 local terms energy: -143.907767 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -439.171603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.691936 (E_RNA) where: Base-Base interactions energy: -316.428 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.001 local terms energy: -126.262940 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -354.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.034044 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -80.433 Base-Backbone interact. energy: 2.662 local terms energy: -106.467499 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -577.167758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370455 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.019 local terms energy: -160.783806 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -572.694258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136256 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.007 local terms energy: -164.449120 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.615 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -569.884866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958585 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.608 local terms energy: -161.503685 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -561.174596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399321 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.020 local terms energy: -155.126052 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -562.081866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.081866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.427388 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.002 local terms energy: -157.676866 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.528 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -552.866674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223448 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -151.887 Base-Backbone interact. energy: 0.026 local terms energy: -152.640942 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -488.205856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.205856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.828801 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -133.592 Base-Backbone interact. energy: 2.616 local terms energy: -127.541791 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -520.595832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068162 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.581 local terms energy: -138.648633 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -430.644795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.644795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.980103 (E_RNA) where: Base-Base interactions energy: -311.543 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.019 local terms energy: -121.418074 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -319.598031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.913555 (E_RNA) where: Base-Base interactions energy: -228.216 where: short stacking energy: -80.627 Base-Backbone interact. energy: 4.674 local terms energy: -110.372091 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 14.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -577.215833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407822 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.001 local terms energy: -163.582221 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -48.680 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -578.340610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499747 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.004 local terms energy: -165.853496 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -571.194754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282322 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.000 local terms energy: -161.576265 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -556.149112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.398748 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.012 local terms energy: -146.644939 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -553.536372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.536372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723764 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.004 local terms energy: -148.693463 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -558.294363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580800 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.212 local terms energy: -152.674213 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.348 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -528.509973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.509973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736289 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.026 local terms energy: -146.241197 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -478.987945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.760436 (E_RNA) where: Base-Base interactions energy: -333.526 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.723 local terms energy: -147.511856 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -448.921770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.921770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493153 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.005 local terms energy: -104.782420 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -337.360414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.360414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.059853 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.559 local terms energy: -119.873875 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 10.699 (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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -581.431907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665610 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.212 local terms energy: -158.594126 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -578.675259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729717 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.001 local terms energy: -169.716589 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -568.818088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068359 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.168315 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -554.740167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961335 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.016 local terms energy: -160.183819 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -552.550840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.550840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547589 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.024 local terms energy: -153.227521 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -536.256409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.256409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.626175 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -151.428 Base-Backbone interact. energy: 0.072 local terms energy: -142.842842 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -549.348136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.348136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599729 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.009 local terms energy: -150.350964 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -494.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004569 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -133.589 Base-Backbone interact. energy: 0.383 local terms energy: -135.804792 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -432.857958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.857958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.843163 (E_RNA) where: Base-Base interactions energy: -323.834 where: short stacking energy: -120.184 Base-Backbone interact. energy: 5.948 local terms energy: -120.957043 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -362.829606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.829606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.116596 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.189 local terms energy: -115.737854 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -585.455650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619105 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.001 local terms energy: -162.041039 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -573.124914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745659 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.001 local terms energy: -169.493276 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.146 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: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -578.507229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561488 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.003 local terms energy: -161.918265 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -559.426269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967193 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.000 local terms energy: -159.429903 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -540.629640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154397 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.022 local terms energy: -141.677739 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -551.872795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278886 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.486005 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -507.638157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.638157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.150732 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.145 local terms energy: -133.365504 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -545.864157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.864157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526792 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.002 local terms energy: -156.301859 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -447.984994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.984994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.172836 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -125.117 Base-Backbone interact. energy: -1.276 local terms energy: -120.934808 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -423.490274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.490274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.008554 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.462 local terms energy: -121.647236 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 3.518 (S_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: -584.566451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783312 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.008 local terms energy: -167.950755 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.964 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -575.407970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.407970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948260 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.004 local terms energy: -158.757650 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -560.810838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177619 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.001 local terms energy: -156.359098 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.754 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: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -556.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012995 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.004 local terms energy: -153.392016 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -545.204612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338095 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.013 local terms energy: -142.092768 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.077 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -547.641442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923431 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.015 local terms energy: -147.676625 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.185 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -489.969417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.969417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639622 (E_RNA) where: Base-Base interactions energy: -359.975 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.126 local terms energy: -131.538358 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -536.627863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.627863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.346921 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.001 local terms energy: -148.727009 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -49.640 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -454.194216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.194216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889313 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.226 local terms energy: -132.913018 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -447.603328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699049 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.768 local terms energy: -111.802472 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -585.534605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838699 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.000 local terms energy: -166.761782 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -582.949092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529574 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.042 local terms energy: -168.046276 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -555.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787211 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.017 local terms energy: -156.747743 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -564.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865526 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.134 local terms energy: -161.415394 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -556.950319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456317 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.002 local terms energy: -158.987183 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.100 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -546.984802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.984802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529838 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.032 local terms energy: -154.313336 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.913 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -537.752067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620504 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.002 local terms energy: -143.269590 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.868 (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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -484.994038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.731532 (E_RNA) where: Base-Base interactions energy: -343.516 where: short stacking energy: -129.972 Base-Backbone interact. energy: 1.784 local terms energy: -147.428336 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -461.702202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.702202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.381410 (E_RNA) where: Base-Base interactions energy: -328.009 where: short stacking energy: -119.181 Base-Backbone interact. energy: 1.010 local terms energy: -138.381984 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -445.755141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.755141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180086 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.007 local terms energy: -134.026757 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -581.182255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622011 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.242 local terms energy: -168.352675 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -571.994468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196025 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.002 local terms energy: -151.537245 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -570.975101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206436 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.000 local terms energy: -159.757050 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -560.244550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632157 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.001 local terms energy: -158.367461 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -561.003918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687442 (E_RNA) where: Base-Base interactions energy: -403.632 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.004 local terms energy: -158.051597 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -52.510 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -553.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.890816 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.002 local terms energy: -147.397194 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.459 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -533.106539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.106539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.632501 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.207 local terms energy: -140.203403 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -460.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.271583 (E_RNA) where: Base-Base interactions energy: -342.063 where: short stacking energy: -126.608 Base-Backbone interact. energy: -0.617 local terms energy: -123.591594 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 5.755 (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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -469.488000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.488000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.986678 (E_RNA) where: Base-Base interactions energy: -341.863 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.209 local terms energy: -134.914665 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -449.812189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.812189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448855 (E_RNA) where: Base-Base interactions energy: -346.488 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.036 local terms energy: -106.924621 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 3.637 (S_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: 450 Temperature: 0.900000 Total energy: -577.022675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286196 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.012 local terms energy: -160.658643 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -587.914732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.914732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032367 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.042 local terms energy: -161.123044 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -567.951359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282259 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.007 local terms energy: -153.466718 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -559.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233741 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.328145 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.788 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -555.856591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241398 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.123 local terms energy: -150.045633 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.797 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: 450 Temperature: 1.150000 Total energy: -561.674009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.039308 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.001 local terms energy: -155.840144 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -531.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.076967 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.077 local terms energy: -144.252343 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -47.996 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -471.478839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.478839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093689 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -133.181 Base-Backbone interact. energy: 0.381 local terms energy: -118.223756 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -469.878953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727017 (E_RNA) where: Base-Base interactions energy: -344.224 where: short stacking energy: -130.032 Base-Backbone interact. energy: 0.257 local terms energy: -126.759605 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -39.781 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -442.694442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.694442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.882422 (E_RNA) where: Base-Base interactions energy: -318.767 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.670 local terms energy: -127.445510 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 4.188 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -573.828970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907089 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -154.292387 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -584.546240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820081 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.042 local terms energy: -160.088309 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -566.193546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715499 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.002 local terms energy: -160.753842 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -550.475817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.475817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.949755 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.004 local terms energy: -146.061175 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -551.795457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.507202 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.056 local terms energy: -155.956965 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.532 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -542.798843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245113 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.155 local terms energy: -146.689453 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.382 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -554.545866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.545866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417198 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.004 local terms energy: -155.074812 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -457.061033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.061033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.882762 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -125.151 Base-Backbone interact. energy: -1.141 local terms energy: -110.548084 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -36.578 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -484.860225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595744 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -128.066 Base-Backbone interact. energy: 0.301 local terms energy: -134.873436 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -440.321394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.321394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.961785 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.005 local terms energy: -123.196438 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -569.787932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905245 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.289 local terms energy: -163.601891 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -573.625424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895524 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.010 local terms energy: -163.495404 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -568.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365573 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.002 local terms energy: -155.846674 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -550.885433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547177 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.006 local terms energy: -149.976901 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.855 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: 452 Temperature: 1.100000 Total energy: -557.039802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239745 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.001 local terms energy: -156.544810 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -551.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342909 (E_RNA) where: Base-Base interactions energy: -393.524 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.001 local terms energy: -157.818366 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.175 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: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -537.947843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.285662 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.003 local terms energy: -148.014854 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -466.263521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.263521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.100819 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -126.289 Base-Backbone interact. energy: 0.744 local terms energy: -129.130311 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -470.915386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.915386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.756090 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.668 local terms energy: -124.405433 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -443.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.723434 (E_RNA) where: Base-Base interactions energy: -316.611 where: short stacking energy: -109.709 Base-Backbone interact. energy: 0.870 local terms energy: -129.982542 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -575.504937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027048 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.002 local terms energy: -165.102015 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -566.331805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688394 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.001 local terms energy: -156.237229 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -571.916886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026641 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.001 local terms energy: -157.951509 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.734 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -548.449556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603131 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.015 local terms energy: -150.235917 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.063 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -549.934849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023849 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.002 local terms energy: -153.563993 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -551.619179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452536 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -150.446 Base-Backbone interact. energy: 1.823 local terms energy: -156.406561 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -537.892217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345549 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.175 local terms energy: -147.458971 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -478.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.559870 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -132.582 Base-Backbone interact. energy: 1.057 local terms energy: -116.691133 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -37.524 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -481.197508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.197508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.001563 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.116 local terms energy: -127.771398 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -37.415 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: 453 Temperature: 1.350000 Total energy: -412.949695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.949695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.485652 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -111.395 Base-Backbone interact. energy: -1.453 local terms energy: -111.376730 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -580.857722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875748 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.000 local terms energy: -159.843983 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -560.471396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779946 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.004 local terms energy: -157.709559 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -569.784269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889356 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.008 local terms energy: -160.441597 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -547.480426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.480426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891765 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.009 local terms energy: -143.970207 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -558.815053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207833 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.002 local terms energy: -161.604923 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -550.031532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.031532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.405736 (E_RNA) where: Base-Base interactions energy: -405.330 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.003 local terms energy: -145.073153 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -552.234280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.234280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545125 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.001 local terms energy: -147.477206 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -477.248542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.248542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171568 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.346 local terms energy: -124.323866 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 5.923 (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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -478.499984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.499984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.166075 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -122.783 Base-Backbone interact. energy: 5.910 local terms energy: -132.558737 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -421.576995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.576995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.343246 (E_RNA) where: Base-Base interactions energy: -303.858 where: short stacking energy: -110.210 Base-Backbone interact. energy: -0.163 local terms energy: -126.322364 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -578.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050899 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.236 local terms energy: -168.045245 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -570.947775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114595 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.002 local terms energy: -158.329590 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.029 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: 455 Temperature: 1.000000 Total energy: -557.078144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667086 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.049 local terms energy: -165.982289 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -562.381901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.381901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622888 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.792519 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -542.461940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.603913 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.003 local terms energy: -138.828176 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -546.593396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401655 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.588 local terms energy: -154.046602 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -543.302378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547067 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.001 local terms energy: -148.912930 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -486.494798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.494798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113210 (E_RNA) where: Base-Base interactions energy: -349.318 where: short stacking energy: -129.141 Base-Backbone interact. energy: 0.480 local terms energy: -138.274985 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -488.738489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.476266 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -130.549 Base-Backbone interact. energy: 1.189 local terms energy: -130.301947 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.918 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: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -418.863508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.863508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.520909 (E_RNA) where: Base-Base interactions energy: -314.592 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.129 local terms energy: -111.800562 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -577.649420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888285 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.000 local terms energy: -157.540399 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -569.759365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182098 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.010 local terms energy: -171.707538 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -570.954506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221575 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.100379 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -49.254 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -563.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054535 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.005 local terms energy: -161.637414 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -551.816371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040019 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.001 local terms energy: -148.280908 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -543.068424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.521333 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.040 local terms energy: -150.950857 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -49.027 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -544.120325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.120325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361868 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.001 local terms energy: -147.239956 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -467.677708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.677708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.514686 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.161 local terms energy: -113.220134 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -471.089398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.089398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.384950 (E_RNA) where: Base-Base interactions energy: -345.671 where: short stacking energy: -123.460 Base-Backbone interact. energy: 1.085 local terms energy: -128.798612 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -437.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.053667 (E_RNA) where: Base-Base interactions energy: -324.484 where: short stacking energy: -112.963 Base-Backbone interact. energy: 0.044 local terms energy: -117.857785 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -583.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820724 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.122 local terms energy: -167.535940 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -578.226843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321720 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.067958 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -573.398913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621341 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.002 local terms energy: -161.116393 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -562.521154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656501 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.392894 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -555.590861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069993 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.001 local terms energy: -155.501468 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.836 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -553.247641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.247641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878804 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.002 local terms energy: -151.793701 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -533.270294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.270294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037384 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.217 local terms energy: -143.741836 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -484.318322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172430 (E_RNA) where: Base-Base interactions energy: -354.289 where: short stacking energy: -125.434 Base-Backbone interact. energy: -1.338 local terms energy: -131.544841 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 2.854 (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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -480.257124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.257124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.352637 (E_RNA) where: Base-Base interactions energy: -354.937 where: short stacking energy: -128.282 Base-Backbone interact. energy: 2.067 local terms energy: -129.482372 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -432.902737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.091341 (E_RNA) where: Base-Base interactions energy: -315.410 where: short stacking energy: -110.618 Base-Backbone interact. energy: 2.521 local terms energy: -123.202739 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -32.946 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -588.204839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933831 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -175.663748 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -51.750 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -573.437761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732270 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.123 local terms energy: -156.157404 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -563.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575649 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.002 local terms energy: -161.771267 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -573.381362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538717 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.008 local terms energy: -155.766911 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -556.636838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920529 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.281 local terms energy: -149.818029 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.539 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -551.254561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862363 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.000 local terms energy: -159.901278 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.674 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -529.141052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841889 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.009 local terms energy: -145.903862 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -48.287 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -487.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121375 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -133.906 Base-Backbone interact. energy: -1.116 local terms energy: -126.419251 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 2.011 (S_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: 458 Temperature: 1.300000 Total energy: -474.864518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.864518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.391810 (E_RNA) where: Base-Base interactions energy: -339.505 where: short stacking energy: -127.212 Base-Backbone interact. energy: 0.549 local terms energy: -136.435670 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -41.235 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -435.977925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.977925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.586953 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -113.138 Base-Backbone interact. energy: 1.000 local terms energy: -118.247674 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -576.234394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405547 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.002 local terms energy: -165.089704 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -584.078599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.304789 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.181 local terms energy: -163.188760 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -554.581584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689252 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.006 local terms energy: -154.645546 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -566.950727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442965 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.174 local terms energy: -157.550226 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.936 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -553.407856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721832 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.003 local terms energy: -145.202059 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.005 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -544.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781862 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.003 local terms energy: -149.548071 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -548.755977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970222 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.006 local terms energy: -151.784006 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -479.838579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.838579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.117980 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.544 local terms energy: -123.480166 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.131 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -460.276812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.276812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.104264 (E_RNA) where: Base-Base interactions energy: -327.495 where: short stacking energy: -127.473 Base-Backbone interact. energy: 0.182 local terms energy: -135.790897 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -477.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742816 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.247 local terms energy: -120.836200 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -580.960968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.205127 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.001 local terms energy: -163.178801 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -568.905807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130487 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -153.364962 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -563.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672939 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.001 local terms energy: -158.928212 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.237 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -562.972599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133860 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.041 local terms energy: -161.153029 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -549.952136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381257 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.001 local terms energy: -147.753924 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -540.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884321 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.019 local terms energy: -145.883479 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.736 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: 460 Temperature: 1.200000 Total energy: -546.092295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.519962 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.014 local terms energy: -155.271145 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -489.703143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449304 (E_RNA) where: Base-Base interactions energy: -369.184 where: short stacking energy: -133.952 Base-Backbone interact. energy: 1.062 local terms energy: -122.327253 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -40.817 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -473.197149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.034524 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -124.549 Base-Backbone interact. energy: 2.099 local terms energy: -127.975719 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -463.162671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.162671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.711973 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -121.128 Base-Backbone interact. energy: 0.942 local terms energy: -138.686414 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -582.758707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100619 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.124 local terms energy: -166.490242 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -568.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885872 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.001 local terms energy: -157.123890 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -565.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295686 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.009 local terms energy: -160.976461 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -559.602554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.602554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171745 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.319767 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -555.773839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707336 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.001 local terms energy: -166.441223 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -553.237027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472088 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.056 local terms energy: -152.068426 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -525.417646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.417646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716186 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.140 local terms energy: -142.794817 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -500.143475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419511 (E_RNA) where: Base-Base interactions energy: -369.411 where: short stacking energy: -134.248 Base-Backbone interact. energy: 0.432 local terms energy: -131.440621 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -471.349792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.436995 (E_RNA) where: Base-Base interactions energy: -337.476 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.542 local terms energy: -136.418755 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -444.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.145091 (E_RNA) where: Base-Base interactions energy: -321.889 where: short stacking energy: -119.860 Base-Backbone interact. energy: -1.890 local terms energy: -123.366092 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -579.699596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024214 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.004 local terms energy: -167.397670 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -51.672 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -575.391201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622713 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.001 local terms energy: -157.843721 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -557.865318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.245451 (E_RNA) where: Base-Base interactions energy: -400.050 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.294111 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -560.388171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705394 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.003 local terms energy: -152.676161 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -546.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674343 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.032 local terms energy: -144.534573 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -45.855 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -537.510841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.510841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.138340 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -151.438 Base-Backbone interact. energy: 1.169 local terms energy: -147.175509 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -526.664592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016414 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.006 local terms energy: -132.466813 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -515.934309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104202 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -127.970 Base-Backbone interact. energy: 0.336 local terms energy: -143.666205 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -468.740335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.740335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.529195 (E_RNA) where: Base-Base interactions energy: -340.789 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.661 local terms energy: -132.079124 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 4.789 (S_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: 462 Temperature: 1.350000 Total energy: -458.161042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.161042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.954468 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.993 local terms energy: -113.564691 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -9.156 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.756 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -585.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440353 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.000 local terms energy: -159.870806 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.093 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -564.959493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049416 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.002 local terms energy: -148.710043 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -566.203006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506848 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.001 local terms energy: -159.223584 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -47.667 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -551.722088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076016 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.003 local terms energy: -152.478303 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -546.386050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757141 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.004 local terms energy: -149.300251 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -549.553714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846799 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.042 local terms energy: -145.253288 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -522.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697941 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.006 local terms energy: -140.971907 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -470.905448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.040519 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.055 local terms energy: -120.614973 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -483.029465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.029465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.359516 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.667 local terms energy: -138.513157 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -41.458 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -466.843754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.920947 (E_RNA) where: Base-Base interactions energy: -346.490 where: short stacking energy: -119.193 Base-Backbone interact. energy: 2.405 local terms energy: -123.835868 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -39.413 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -579.429175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746977 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.001 local terms energy: -160.424476 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.833 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: 464 Temperature: 0.950000 Total energy: -569.492230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639826 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.003 local terms energy: -160.156899 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -568.913261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120849 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.165 local terms energy: -158.082780 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -557.862984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625542 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.634 local terms energy: -159.067004 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -555.123214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.123214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391547 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.004 local terms energy: -154.894892 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -546.112634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336674 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.046 local terms energy: -147.944614 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.409 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -531.645850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.645850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902732 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.025 local terms energy: -140.848367 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -482.556569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.556569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780250 (E_RNA) where: Base-Base interactions energy: -355.471 where: short stacking energy: -131.105 Base-Backbone interact. energy: 2.470 local terms energy: -133.589409 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -480.466568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.368613 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.326 local terms energy: -119.077754 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -476.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785092 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -121.018 Base-Backbone interact. energy: 0.192 local terms energy: -123.348291 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.523 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -573.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505440 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.011 local terms energy: -162.352750 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -576.640329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017255 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.001 local terms energy: -156.738049 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -570.133391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727494 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.001 local terms energy: -162.851652 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -565.097000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737079 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.000 local terms energy: -160.035786 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -537.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082268 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.005 local terms energy: -148.190488 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -539.013238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.093117 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.015 local terms energy: -142.914165 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -47.782 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -541.544209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922287 (E_RNA) where: Base-Base interactions energy: -385.115 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.123 local terms energy: -156.684024 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -472.393592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.393592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218325 (E_RNA) where: Base-Base interactions energy: -346.090 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.216 local terms energy: -128.303419 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -484.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879954 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -124.975 Base-Backbone interact. energy: -1.298 local terms energy: -129.592321 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.357 (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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -469.552477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.552477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.459547 (E_RNA) where: Base-Base interactions energy: -350.241 where: short stacking energy: -128.950 Base-Backbone interact. energy: 0.676 local terms energy: -120.894806 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -575.416566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636465 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.280 local terms energy: -161.171175 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -571.689503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842015 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.210 local terms energy: -158.426991 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -556.596116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662923 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -155.384 Base-Backbone interact. energy: 0.122 local terms energy: -142.107157 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -559.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548543 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.286 local terms energy: -157.742958 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -532.211817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.550617 (E_RNA) where: Base-Base interactions energy: -395.747 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.600 local terms energy: -136.203883 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -47.701 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -545.952715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168955 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.042 local terms energy: -157.039932 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -543.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554454 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.006 local terms energy: -150.888535 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -474.792620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.792620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802362 (E_RNA) where: Base-Base interactions energy: -340.427 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.152 local terms energy: -137.223601 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -482.617256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.617256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.074970 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.710 local terms energy: -134.836745 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -440.325156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.325156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.238237 (E_RNA) where: Base-Base interactions energy: -322.828 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.059 local terms energy: -121.350863 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -570.274348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.274348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356352 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.001 local terms energy: -157.673757 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -567.525036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.625550 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.282 local terms energy: -151.852014 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -563.611444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832709 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.002 local terms energy: -166.262013 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -544.802447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623517 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.045 local terms energy: -146.456564 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -544.939030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823102 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -147.854 Base-Backbone interact. energy: 0.999 local terms energy: -152.400882 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.451 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -549.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883314 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.158 local terms energy: -157.413519 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -48.868 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -537.203305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686542 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.001 local terms energy: -145.221352 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -493.248341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952365 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.582 local terms energy: -131.639171 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -34.898 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: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -471.474279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922048 (E_RNA) where: Base-Base interactions energy: -350.484 where: short stacking energy: -137.171 Base-Backbone interact. energy: 6.443 local terms energy: -128.881139 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.585 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -441.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.189384 (E_RNA) where: Base-Base interactions energy: -324.420 where: short stacking energy: -114.418 Base-Backbone interact. energy: -0.334 local terms energy: -120.435042 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -578.914203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121209 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.042 local terms energy: -164.229382 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -572.558185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658926 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.002 local terms energy: -156.369959 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -575.962084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279082 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.002 local terms energy: -165.207039 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -557.409640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515620 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.083 local terms energy: -145.045856 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.468 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -555.916939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173780 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.002 local terms energy: -156.657642 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -544.852078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.852078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376420 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.006 local terms energy: -158.050380 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -526.401385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.401385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515837 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.003 local terms energy: -141.472078 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -482.038854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.695829 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -131.111 Base-Backbone interact. energy: 2.694 local terms energy: -125.363081 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -40.045 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -465.889376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.889376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513899 (E_RNA) where: Base-Base interactions energy: -347.823 where: short stacking energy: -132.412 Base-Backbone interact. energy: 0.094 local terms energy: -120.784391 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -467.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.311086 (E_RNA) where: Base-Base interactions energy: -346.388 where: short stacking energy: -111.252 Base-Backbone interact. energy: 0.670 local terms energy: -123.592725 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.912 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -578.466163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654159 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.001 local terms energy: -168.499492 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -581.578538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941102 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.001 local terms energy: -164.813109 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -568.539702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616323 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.001 local terms energy: -163.624432 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -559.397052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.397052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699885 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -153.469 Base-Backbone interact. energy: 1.407 local terms energy: -157.128936 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.072 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -547.003047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816453 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.012 local terms energy: -145.895383 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.163 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -537.260918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363741 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.001 local terms energy: -140.920443 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -544.765398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995925 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.001 local terms energy: -143.937584 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -482.994915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.203979 (E_RNA) where: Base-Base interactions energy: -337.865 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.245 local terms energy: -151.093753 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -478.049930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.980477 (E_RNA) where: Base-Base interactions energy: -353.319 where: short stacking energy: -123.456 Base-Backbone interact. energy: 1.700 local terms energy: -127.361148 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -470.341935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.582689 (E_RNA) where: Base-Base interactions energy: -339.246 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.779 local terms energy: -134.557208 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -584.906278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033040 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.854 local terms energy: -161.268708 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.192 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -581.682226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953446 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.007 local terms energy: -166.561163 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.889 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -556.183492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.183492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885739 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.007 local terms energy: -152.174234 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.868 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -556.366100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607482 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.002 local terms energy: -154.730575 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -552.156323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574614 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.007 local terms energy: -141.469163 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.744 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -543.254352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678502 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.003 local terms energy: -146.661469 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.509 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -542.917757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333937 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.009 local terms energy: -142.724691 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -457.610292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.610292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.059531 (E_RNA) where: Base-Base interactions energy: -335.503 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.114 local terms energy: -124.441978 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -468.626501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.626501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.611212 (E_RNA) where: Base-Base interactions energy: -349.066 where: short stacking energy: -127.446 Base-Backbone interact. energy: 7.304 local terms energy: -127.848796 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -451.847243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.029279 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -119.776 Base-Backbone interact. energy: 4.159 local terms energy: -124.299135 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -581.353818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604976 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.593 local terms energy: -165.232229 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.664 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -580.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618675 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.000 local terms energy: -164.415368 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -555.097278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536687 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.158 local terms energy: -156.160463 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.995 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -551.106937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587263 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.212 local terms energy: -141.956977 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -558.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.534040 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.281 local terms energy: -146.921943 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.140 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -553.675851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.675851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876364 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.019 local terms energy: -150.741091 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -541.836038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.836038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265482 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -147.999 Base-Backbone interact. energy: 1.532 local terms energy: -153.976042 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -483.601355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.857302 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -124.987 Base-Backbone interact. energy: -0.664 local terms energy: -127.783618 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -458.008059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.909786 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.284 local terms energy: -126.464413 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -463.058560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.747636 (E_RNA) where: Base-Base interactions energy: -351.013 where: short stacking energy: -120.227 Base-Backbone interact. energy: -0.806 local terms energy: -112.928439 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -586.166529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.438135 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.007 local terms energy: -162.697948 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -586.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692073 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.002 local terms energy: -159.644868 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -565.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581256 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.002 local terms energy: -159.689971 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -558.398575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031104 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.002 local terms energy: -154.698182 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -552.234663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.234663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.803092 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.001 local terms energy: -154.090664 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -51.292 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -535.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208157 (E_RNA) where: Base-Base interactions energy: -391.484 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.002 local terms energy: -144.722636 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -534.600092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.760165 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.019 local terms energy: -144.095227 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -492.252955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.252955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.916727 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -132.598 Base-Backbone interact. energy: 3.456 local terms energy: -131.710380 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -476.281803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.281803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.400337 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.020 local terms energy: -117.145805 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -467.617686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.617686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.926859 (E_RNA) where: Base-Base interactions energy: -344.940 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.371 local terms energy: -123.615412 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -588.720444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945950 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.002 local terms energy: -173.692208 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.942 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: 473 Temperature: 0.950000 Total energy: -577.492866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881923 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.017 local terms energy: -167.997226 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -571.865076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303186 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.005 local terms energy: -166.033081 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -564.049366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586308 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.005 local terms energy: -156.296417 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -555.959789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150087 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.001 local terms energy: -155.623166 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -541.068316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429857 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.014 local terms energy: -145.213118 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -555.492282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979633 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.004 local terms energy: -160.710905 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -489.261964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.261964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035218 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.101 local terms energy: -130.202651 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -475.522835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.580442 (E_RNA) where: Base-Base interactions energy: -353.178 where: short stacking energy: -126.634 Base-Backbone interact. energy: 5.614 local terms energy: -129.015984 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -37.001 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -473.526487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.526487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.586183 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -116.092 Base-Backbone interact. energy: 1.175 local terms energy: -139.132374 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -580.000541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104795 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.287258 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -574.159181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.159181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407609 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -156.778298 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -567.196218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492546 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.000 local terms energy: -153.272106 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.019 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -558.001146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357344 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.002 local terms energy: -149.494632 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -553.651111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124198 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.004 local terms energy: -156.063288 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.931 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: 474 Temperature: 1.150000 Total energy: -548.997835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.224797 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.360 local terms energy: -147.330081 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.162 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -544.699980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026357 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.002 local terms energy: -148.322762 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -484.856730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.856730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950436 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.528 local terms energy: -120.273309 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -483.415853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.895718 (E_RNA) where: Base-Base interactions energy: -362.437 where: short stacking energy: -127.415 Base-Backbone interact. energy: 3.342 local terms energy: -126.861100 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -451.794855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.794855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031286 (E_RNA) where: Base-Base interactions energy: -342.190 where: short stacking energy: -122.318 Base-Backbone interact. energy: 3.002 local terms energy: -113.842935 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.135 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -575.065161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200371 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.043 local terms energy: -164.130463 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -571.695887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034387 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.000 local terms energy: -160.381724 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.401 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -569.737677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142288 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.002 local terms energy: -162.797330 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -554.400136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769173 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.002 local terms energy: -150.989768 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -45.649 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -552.398305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557632 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.001 local terms energy: -153.274924 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -556.371852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807538 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.002 local terms energy: -167.609063 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -529.379313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.819123 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.002 local terms energy: -146.022265 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -479.444534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.614012 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -128.803 Base-Backbone interact. energy: -0.953 local terms energy: -135.648084 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -480.712999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.712999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361245 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.086 local terms energy: -122.249365 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -468.090245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.090245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112301 (E_RNA) where: Base-Base interactions energy: -334.303 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.989 local terms energy: -134.820369 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -34.370 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -580.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710298 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.003 local terms energy: -171.472788 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -576.205283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.205283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.486385 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.002 local terms energy: -159.473747 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -569.058880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642596 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.035 local terms energy: -165.181300 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -52.578 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -568.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025135 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.000 local terms energy: -156.703758 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -555.597442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883602 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.055 local terms energy: -158.808401 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -556.867723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352505 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.005 local terms energy: -156.126251 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.684 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -526.920027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047873 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.001 local terms energy: -137.883357 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -482.903445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.903445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.808258 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -128.049 Base-Backbone interact. energy: 2.379 local terms energy: -117.981963 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -477.513830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.446742 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -125.554 Base-Backbone interact. energy: 1.922 local terms energy: -132.852155 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -473.755570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.484689 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.620 local terms energy: -129.866422 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -38.137 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -572.789453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.993106 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.003 local terms energy: -165.747223 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -582.752789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941849 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.157 local terms energy: -167.128099 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.392 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -569.610092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861024 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.001 local terms energy: -157.148116 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.869 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -564.451259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615541 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.004 local terms energy: -152.967264 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -552.348379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778360 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.003 local terms energy: -155.146021 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -545.876073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.876073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.128475 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.001 local terms energy: -150.238754 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -551.373171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777525 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.017 local terms energy: -151.420659 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -476.611153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.611153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.369668 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.740 local terms energy: -141.206278 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -40.828 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -463.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057352 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -132.747 Base-Backbone interact. energy: 0.740 local terms energy: -109.978266 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -465.819965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.767550 (E_RNA) where: Base-Base interactions energy: -348.765 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.111 local terms energy: -118.114180 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_480-c897fabd_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE