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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC 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/H96-353b4bdf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H96-353b4bdf/inputs/seq.fa: 2 curr_seq: _GUGCUGGGAUUAUAGGCAUGA_ curr_seq: _UCAUGCCUAUAAUCCCAGCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGCUGGGAUUAUAGGCAUGA chainId: B, chainSeq: UCAUGCCUAUAAUCCCAGCAC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116403 (E_RNA) where: Base-Base interactions energy: -1.770 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -367.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528645 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.189 local terms energy: -113.402991 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -407.592978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.592978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822463 (E_RNA) where: Base-Base interactions energy: -286.241 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.114 local terms energy: -131.180062 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -368.328166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.515539 (E_RNA) where: Base-Base interactions energy: -266.944 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.173 local terms energy: -109.933750 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -401.994686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.708496 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -95.035 Base-Backbone interact. energy: 0.042 local terms energy: -113.217627 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -324.006977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.006977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.969669 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.457 local terms energy: -113.676860 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -319.123475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788383 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -66.469 Base-Backbone interact. energy: -0.314 local terms energy: -94.899446 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -264.850351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.850351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.642493 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.756 local terms energy: -95.798312 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 18.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -389.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.450174 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -103.410 Base-Backbone interact. energy: 2.519 local terms energy: -106.784611 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -212.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.370567 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -56.866 Base-Backbone interact. energy: -2.156 local terms energy: -96.304477 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 23.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -274.787645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.787645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.707965 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.311 local terms energy: -87.885935 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -406.870524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478766 (E_RNA) where: Base-Base interactions energy: -285.846 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.766 local terms energy: -127.866687 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 7.608 (S_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: -423.695856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.695856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.880174 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.760 local terms energy: -113.369180 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -425.436025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.436025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.914579 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -98.929 Base-Backbone interact. energy: -1.620 local terms energy: -138.692697 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 5.479 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -412.149676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.149676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.625935 (E_RNA) where: Base-Base interactions energy: -309.273 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.696 local terms energy: -106.656130 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -378.979585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.979585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.927155 (E_RNA) where: Base-Base interactions energy: -278.781 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.510 local terms energy: -109.635783 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -360.854714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.576378 (E_RNA) where: Base-Base interactions energy: -288.007 where: short stacking energy: -95.414 Base-Backbone interact. energy: 6.116 local terms energy: -93.685278 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 14.722 (S_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: -344.671794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.671794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.948301 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -98.317 Base-Backbone interact. energy: -0.264 local terms energy: -96.127821 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -430.416705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.416705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.788465 (E_RNA) where: Base-Base interactions energy: -310.718 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.146 local terms energy: -124.924585 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -286.165787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.165787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.693472 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.083 local terms energy: -93.396970 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -1.255 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 13.528 (S_DIST_RNA) chem. 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: -297.788181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.788181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.967617 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -87.248 Base-Backbone interact. energy: 0.370 local terms energy: -98.861208 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 15.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -449.106267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.106267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.465540 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.414 local terms energy: -129.653286 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 7.359 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -402.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.584629 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.232 local terms energy: -114.325684 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -464.091002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.091002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.624045 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.218 local terms energy: -129.687663 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -417.773821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.773821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.772328 (E_RNA) where: Base-Base interactions energy: -306.221 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.875 local terms energy: -113.676404 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -395.848436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.848436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.098215 (E_RNA) where: Base-Base interactions energy: -286.785 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.104 local terms energy: -113.209211 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -24.191 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -366.093408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.689591 (E_RNA) where: Base-Base interactions energy: -267.797 where: short stacking energy: -83.827 Base-Backbone interact. energy: -0.162 local terms energy: -108.917464 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -435.585632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.585632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.030039 (E_RNA) where: Base-Base interactions energy: -325.472 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.419 local terms energy: -112.139404 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -413.215533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.215533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.737398 (E_RNA) where: Base-Base interactions energy: -306.689 where: short stacking energy: -111.265 Base-Backbone interact. energy: -1.061 local terms energy: -111.987261 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -322.884690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.884690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.106783 (E_RNA) where: Base-Base interactions energy: -238.199 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.795 local terms energy: -99.509936 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -2.784 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 12.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -404.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.340113 (E_RNA) where: Base-Base interactions energy: -311.620 where: short stacking energy: -112.232 Base-Backbone interact. energy: -0.015 local terms energy: -100.124091 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -442.290770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.290770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.789035 (E_RNA) where: Base-Base interactions energy: -333.301 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.125 local terms energy: -113.765602 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -484.305328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076575 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.068 local terms energy: -123.943731 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. 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: -400.186399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.072793 (E_RNA) where: Base-Base interactions energy: -293.097 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.806 local terms energy: -113.169888 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 6.886 (S_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: 5 Temperature: 1.050000 Total energy: -425.901833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.901833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.420784 (E_RNA) where: Base-Base interactions energy: -320.460 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.419 local terms energy: -114.541715 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -419.354695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.354695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.701371 (E_RNA) where: Base-Base interactions energy: -312.136 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.462 local terms energy: -115.103516 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 8.347 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -461.532070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.532070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.532114 (E_RNA) where: Base-Base interactions energy: -341.120 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.769 local terms energy: -120.643447 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.352552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.352552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.526900 (E_RNA) where: Base-Base interactions energy: -268.517 where: short stacking energy: -87.342 Base-Backbone interact. energy: -1.123 local terms energy: -102.666933 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -454.983519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.983519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.927749 (E_RNA) where: Base-Base interactions energy: -338.687 where: short stacking energy: -140.712 Base-Backbone interact. energy: -1.041 local terms energy: -125.199858 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -346.320538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.320538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049636 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -86.344 Base-Backbone interact. energy: 4.813 local terms energy: -123.891611 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -436.740277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.740277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.819188 (E_RNA) where: Base-Base interactions energy: -319.983 where: short stacking energy: -110.971 Base-Backbone interact. energy: -0.015 local terms energy: -124.165032 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -487.490115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404284 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.160 local terms energy: -116.043283 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -26.543 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -451.595939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.595939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.432744 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.211 local terms energy: -124.349797 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -394.637370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.637370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.201426 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -105.590 Base-Backbone interact. energy: 0.433 local terms energy: -108.183338 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -424.552212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.552212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.404279 (E_RNA) where: Base-Base interactions energy: -314.347 where: short stacking energy: -110.386 Base-Backbone interact. energy: -1.081 local terms energy: -118.976304 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 9.852 (S_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: 6 Temperature: 1.100000 Total energy: -452.704911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.704911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.932431 (E_RNA) where: Base-Base interactions energy: -337.471 where: short stacking energy: -124.454 Base-Backbone interact. energy: 0.088 local terms energy: -121.549555 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 6.228 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -425.376720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.376720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.513272 (E_RNA) where: Base-Base interactions energy: -310.085 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.718 local terms energy: -122.282949 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -450.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.060493 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.974 local terms energy: -114.089096 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -350.646714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.646714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892524 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.679 local terms energy: -105.089574 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -463.239444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.239444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336798 (E_RNA) where: Base-Base interactions energy: -341.951 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.178 local terms energy: -131.207605 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -368.874354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.874354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.678033 (E_RNA) where: Base-Base interactions energy: -280.241 where: short stacking energy: -94.459 Base-Backbone interact. energy: 0.796 local terms energy: -96.233158 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -6.014 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -531.106838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541798 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.013 local terms energy: -145.906328 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -449.476719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.476719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.601920 (E_RNA) where: Base-Base interactions energy: -340.667 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.811 local terms energy: -112.124307 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -405.477358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.477358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.462474 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -109.662 Base-Backbone interact. energy: -0.135 local terms energy: -128.377823 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 8.985 (S_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: 7 Temperature: 1.050000 Total energy: -485.562500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.562500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.218222 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.592 local terms energy: -124.135047 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 3.656 (S_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: 7 Temperature: 1.100000 Total energy: -445.102957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.102957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.807454 (E_RNA) where: Base-Base interactions energy: -333.896 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.158 local terms energy: -117.753755 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -459.259171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.259171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.315427 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.711 local terms energy: -126.098140 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 10.056 (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: 7 Temperature: 1.200000 Total energy: -474.008473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.008473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.663432 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -126.401 Base-Backbone interact. energy: 0.341 local terms energy: -126.354895 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -478.828208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.828208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077501 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -140.649 Base-Backbone interact. energy: 1.674 local terms energy: -129.410448 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -347.293228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.293228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205264 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -85.992 Base-Backbone interact. energy: 1.079 local terms energy: -96.807486 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -378.888092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.888092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.396047 (E_RNA) where: Base-Base interactions energy: -291.271 where: short stacking energy: -105.951 Base-Backbone interact. energy: -1.031 local terms energy: -99.094978 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 12.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -518.761210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.640556 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.063 local terms energy: -128.685412 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.214 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -442.523033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.523033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353689 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -113.998 Base-Backbone interact. energy: 0.392 local terms energy: -109.629361 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -485.402365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.146227 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.208 local terms energy: -119.698053 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -31.370 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -409.299070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.299070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.936161 (E_RNA) where: Base-Base interactions energy: -283.932 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.302 local terms energy: -136.702197 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -480.917333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462379 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -130.056 Base-Backbone interact. energy: 0.722 local terms energy: -126.183224 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 9.545 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -440.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.248467 (E_RNA) where: Base-Base interactions energy: -340.726 where: short stacking energy: -124.941 Base-Backbone interact. energy: 2.535 local terms energy: -108.481552 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 5.742 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -487.952753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.970377 (E_RNA) where: Base-Base interactions energy: -356.585 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.420 local terms energy: -140.965220 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.018 (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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -461.613953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.613953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.380983 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -130.750 Base-Backbone interact. energy: 0.551 local terms energy: -121.722724 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 7.767 (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: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -397.852811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.852811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.734838 (E_RNA) where: Base-Base interactions energy: -291.924 where: short stacking energy: -109.325 Base-Backbone interact. energy: 0.423 local terms energy: -114.234376 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -29.906 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -410.911160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.911160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.637139 (E_RNA) where: Base-Base interactions energy: -319.406 where: short stacking energy: -116.010 Base-Backbone interact. energy: 0.301 local terms energy: -103.875522 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -520.967347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.967347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307350 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.054 local terms energy: -135.997209 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.340 (S_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: 9 Temperature: 0.950000 Total energy: -500.057389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.057389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587097 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.820 local terms energy: -119.229961 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -28.913 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.241074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.241074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.621423 (E_RNA) where: Base-Base interactions energy: -327.440 where: short stacking energy: -100.330 Base-Backbone interact. energy: -0.484 local terms energy: -119.697562 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -482.925063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.828974 (E_RNA) where: Base-Base interactions energy: -349.808 where: short stacking energy: -132.459 Base-Backbone interact. energy: 1.423 local terms energy: -141.444594 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -433.763733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.763733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959085 (E_RNA) where: Base-Base interactions energy: -315.241 where: short stacking energy: -117.897 Base-Backbone interact. energy: -1.313 local terms energy: -123.610368 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -508.602233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.602233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.080637 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.360 local terms energy: -130.739300 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -445.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.996194 (E_RNA) where: Base-Base interactions energy: -340.658 where: short stacking energy: -131.435 Base-Backbone interact. energy: -0.547 local terms energy: -112.791487 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 8.364 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -465.026205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.026205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.390288 (E_RNA) where: Base-Base interactions energy: -342.477 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.029 local terms energy: -125.854478 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -447.204696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.204696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.209197 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.234 local terms energy: -122.958288 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -443.156342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.156342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766033 (E_RNA) where: Base-Base interactions energy: -327.971 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.072 local terms energy: -118.723184 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -29.766 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -540.213916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071128 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.001 local terms energy: -140.531673 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -504.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.757317 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.012 local terms energy: -129.344275 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 4.286 (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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -497.241473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.241473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098994 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.479 local terms energy: -139.687561 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -38.345 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -438.028443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.028443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.606003 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -107.566 Base-Backbone interact. energy: 0.386 local terms energy: -108.227740 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -522.317160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.021698 (E_RNA) where: Base-Base interactions energy: -389.443 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.502 local terms energy: -138.513948 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -428.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.664635 (E_RNA) where: Base-Base interactions energy: -306.402 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.777 local terms energy: -127.485020 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -442.437881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.437881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.079411 (E_RNA) where: Base-Base interactions energy: -336.216 where: short stacking energy: -128.221 Base-Backbone interact. energy: 1.059 local terms energy: -118.922354 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -422.039495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.039495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.281375 (E_RNA) where: Base-Base interactions energy: -317.164 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.189 local terms energy: -112.928138 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 8.242 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -448.668785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.668785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.096216 (E_RNA) where: Base-Base interactions energy: -342.829 where: short stacking energy: -130.352 Base-Backbone interact. energy: 0.710 local terms energy: -115.977121 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -430.859205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.859205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.732352 (E_RNA) where: Base-Base interactions energy: -324.885 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.283 local terms energy: -115.564052 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -537.286179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.082644 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.030 local terms energy: -146.208864 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -501.056750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.009841 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.837 local terms energy: -138.246203 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 7.953 (S_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: 11 Temperature: 1.000000 Total energy: -494.682656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.682656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428273 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.284 local terms energy: -124.004747 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -515.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.473748 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -150.482 Base-Backbone interact. energy: 2.188 local terms energy: -136.199319 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 6.906 (S_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: 11 Temperature: 1.100000 Total energy: -407.207530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.118182 (E_RNA) where: Base-Base interactions energy: -302.608 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.219 local terms energy: -109.291654 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 4.911 (S_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: 11 Temperature: 1.150000 Total energy: -451.985451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.985451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.938066 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -121.292 Base-Backbone interact. energy: 1.277 local terms energy: -134.594429 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -473.233122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.233122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.992577 (E_RNA) where: Base-Base interactions energy: -358.349 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.920 local terms energy: -118.723778 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.739 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -470.298110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452474 (E_RNA) where: Base-Base interactions energy: -351.086 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.745 local terms energy: -123.620975 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -433.019004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.019004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.613718 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.011 local terms energy: -118.397621 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -439.595506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.595506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.219847 (E_RNA) where: Base-Base interactions energy: -329.870 where: short stacking energy: -126.747 Base-Backbone interact. energy: 0.262 local terms energy: -119.611942 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -541.010700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.010700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180581 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.405 local terms energy: -147.803094 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -512.596657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.596657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.421153 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -144.638 Base-Backbone interact. energy: -1.195 local terms energy: -141.693512 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -536.821169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.821169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.561958 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.670 local terms energy: -151.914326 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -496.765115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.765115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.070765 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.542 local terms energy: -130.929006 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -476.410299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.410299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875295 (E_RNA) where: Base-Base interactions energy: -359.140 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.386 local terms energy: -127.577736 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -415.158965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.189491 (E_RNA) where: Base-Base interactions energy: -303.670 where: short stacking energy: -117.631 Base-Backbone interact. energy: -1.061 local terms energy: -122.458210 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 12.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -473.183790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.183790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850330 (E_RNA) where: Base-Base interactions energy: -367.046 where: short stacking energy: -141.889 Base-Backbone interact. energy: -1.356 local terms energy: -115.448657 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 10.667 (S_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: 12 Temperature: 1.250000 Total energy: -492.662495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327184 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -139.878 Base-Backbone interact. energy: 5.862 local terms energy: -117.028633 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -485.612796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.612796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.021570 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -135.276 Base-Backbone interact. energy: -1.067 local terms energy: -119.673862 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -36.240 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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -428.199668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.199668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.609066 (E_RNA) where: Base-Base interactions energy: -315.790 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.074 local terms energy: -120.744781 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067755 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.004 local terms energy: -143.829890 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -525.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426685 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -143.567 Base-Backbone interact. energy: -1.722 local terms energy: -149.290215 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 4.896 (S_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: 13 Temperature: 1.000000 Total energy: -511.468859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.468859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.006028 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -131.952 Base-Backbone interact. energy: 1.315 local terms energy: -142.356379 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 6.537 (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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -497.708452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.708452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.615965 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.106 local terms energy: -127.098246 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -482.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988043 (E_RNA) where: Base-Base interactions energy: -350.662 where: short stacking energy: -126.999 Base-Backbone interact. energy: -1.077 local terms energy: -140.248670 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 9.389 (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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -473.514103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517129 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -123.888 Base-Backbone interact. energy: -1.490 local terms energy: -130.961238 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -428.048605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.048605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.516335 (E_RNA) where: Base-Base interactions energy: -316.342 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.787 local terms energy: -122.387321 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.455464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441197 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.109 local terms energy: -125.353098 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -458.126020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.126020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.489428 (E_RNA) where: Base-Base interactions energy: -352.885 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.260 local terms energy: -111.344281 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -439.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245321 (E_RNA) where: Base-Base interactions energy: -325.939 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.057 local terms energy: -123.249337 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -542.035121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001933 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -139.584 Base-Backbone interact. energy: 0.071 local terms energy: -144.920068 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.967 (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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -543.854774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381798 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.532 local terms energy: -141.039087 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -503.168587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.168587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.594032 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -130.133 Base-Backbone interact. energy: 0.868 local terms energy: -130.310183 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -495.553467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.553467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473401 (E_RNA) where: Base-Base interactions energy: -366.411 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.691 local terms energy: -142.371845 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 13.920 (S_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: 14 Temperature: 1.100000 Total energy: -489.239573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.239573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261280 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -133.284 Base-Backbone interact. energy: 2.777 local terms energy: -128.850185 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -482.669317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.669317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.534935 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -134.095 Base-Backbone interact. energy: 0.967 local terms energy: -117.028805 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 2.866 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -491.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365909 (E_RNA) where: Base-Base interactions energy: -360.907 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.598 local terms energy: -132.860848 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -430.475318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.475318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376779 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.058 local terms energy: -113.534509 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -472.616942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359072 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.337 local terms energy: -123.617968 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -406.877337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038260 (E_RNA) where: Base-Base interactions energy: -297.245 where: short stacking energy: -106.259 Base-Backbone interact. energy: -0.683 local terms energy: -116.762799 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -543.305100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621074 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -146.605 Base-Backbone interact. energy: 0.374 local terms energy: -144.384726 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.316 (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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -541.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928255 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.074 local terms energy: -147.544482 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -501.888700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.888700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750412 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.231 local terms energy: -131.646686 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -32.556 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -495.466067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073937 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.401 local terms energy: -138.856425 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -494.190552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.094668 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.435 local terms energy: -135.128436 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -495.973898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.329328 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -130.945 Base-Backbone interact. energy: 1.834 local terms energy: -129.482779 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -35.816 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -469.241105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.241105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945254 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -127.991 Base-Backbone interact. energy: -1.257 local terms energy: -129.144618 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 14.704 (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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -475.593542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.808176 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -138.028 Base-Backbone interact. energy: -1.020 local terms energy: -124.204408 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -480.819614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.819614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.707768 (E_RNA) where: Base-Base interactions energy: -359.654 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.343 local terms energy: -126.481779 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -430.788444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.788444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.302440 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.998 local terms energy: -114.054830 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -553.843915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073311 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.114 local terms energy: -145.582975 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -543.760438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.760438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.250803 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.826 local terms energy: -152.846223 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -34.885 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -509.973842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.973842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.542117 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.439 local terms energy: -143.338731 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -507.549215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.511673 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.312 local terms energy: -120.282069 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.962 (S_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: 16 Temperature: 1.100000 Total energy: -498.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416449 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -134.925 Base-Backbone interact. energy: 0.097 local terms energy: -121.875682 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.831901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.831901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.973580 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.221 local terms energy: -136.519776 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 12.142 (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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -508.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.356446 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -150.335 Base-Backbone interact. energy: 0.555 local terms energy: -133.192527 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 5.647 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -481.542478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.542478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.615201 (E_RNA) where: Base-Base interactions energy: -357.582 where: short stacking energy: -127.829 Base-Backbone interact. energy: -1.118 local terms energy: -133.915720 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -478.336984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378729 (E_RNA) where: Base-Base interactions energy: -356.891 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.105 local terms energy: -132.382695 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.366 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -403.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.256413 (E_RNA) where: Base-Base interactions energy: -305.169 where: short stacking energy: -110.310 Base-Backbone interact. energy: -0.010 local terms energy: -106.583966 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -547.982739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935251 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.195 local terms energy: -133.728415 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.855 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.628413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283694 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.686 local terms energy: -154.639391 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.756906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344300 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -147.609 Base-Backbone interact. energy: 0.181 local terms energy: -136.808803 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -526.206587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292168 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -135.858 Base-Backbone interact. energy: 0.068 local terms energy: -138.038135 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -484.843357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.843357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.453265 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -131.634 Base-Backbone interact. energy: 1.267 local terms energy: -128.668031 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 4.610 (S_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: 17 Temperature: 1.150000 Total energy: -503.121501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.121501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277322 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -135.666 Base-Backbone interact. energy: -1.563 local terms energy: -131.001222 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -480.773949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.773949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.430785 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.618 local terms energy: -124.105795 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -42.492 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -464.188272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.188272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.693853 (E_RNA) where: Base-Base interactions energy: -342.994 where: short stacking energy: -122.193 Base-Backbone interact. energy: 2.402 local terms energy: -131.102164 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -494.546486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.414687 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.002 local terms energy: -137.636878 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -403.192316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.192316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.448318 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.041 local terms energy: -103.220687 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -544.699160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757818 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -149.608 Base-Backbone interact. energy: 2.092 local terms energy: -147.050894 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -540.971198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.971198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.391761 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.665 local terms energy: -137.009596 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -539.794299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.103535 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.799 local terms energy: -139.659590 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -501.501410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.501410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105701 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.462 local terms energy: -138.339490 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -513.100594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106088 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -144.403 Base-Backbone interact. energy: 0.073 local terms energy: -133.532339 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -478.885246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.885246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.547127 (E_RNA) where: Base-Base interactions energy: -358.008 where: short stacking energy: -127.145 Base-Backbone interact. energy: 0.793 local terms energy: -124.331642 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -493.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.801495 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -134.152 Base-Backbone interact. energy: 3.541 local terms energy: -119.802151 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -473.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407967 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.447 local terms energy: -120.066021 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -497.872369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658086 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.576 local terms energy: -119.345240 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -403.395469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.395469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432625 (E_RNA) where: Base-Base interactions energy: -309.000 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.150 local terms energy: -99.282845 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -537.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537860 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.326 local terms energy: -137.177681 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -548.398776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.398776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873769 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.447 local terms energy: -154.744071 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -541.155906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985342 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -146.180 Base-Backbone interact. energy: -1.216 local terms energy: -136.802500 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 2.829 (S_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: 19 Temperature: 1.050000 Total energy: -535.707367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160959 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -154.769 Base-Backbone interact. energy: 0.325 local terms energy: -143.148492 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -496.474808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613929 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -136.192 Base-Backbone interact. energy: 1.877 local terms energy: -128.397334 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -482.705412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046135 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.971 local terms energy: -128.070828 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -470.686505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.686505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.348984 (E_RNA) where: Base-Base interactions energy: -349.231 where: short stacking energy: -121.890 Base-Backbone interact. energy: 0.181 local terms energy: -126.298263 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -464.456045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.295872 (E_RNA) where: Base-Base interactions energy: -342.381 where: short stacking energy: -126.272 Base-Backbone interact. energy: -1.627 local terms energy: -133.287782 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 12.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -479.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633844 (E_RNA) where: Base-Base interactions energy: -349.868 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.528 local terms energy: -135.238005 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -399.339041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.918630 (E_RNA) where: Base-Base interactions energy: -297.429 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.085 local terms energy: -107.777029 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -559.017595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.017595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007311 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.062 local terms energy: -152.353351 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -37.823 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: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -547.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.247285 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.369 local terms energy: -149.047657 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 3.015 (S_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: 20 Temperature: 1.000000 Total energy: -534.535665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.535665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.793917 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.039 local terms energy: -149.295758 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.543 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -533.024195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.024195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732778 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.393 local terms energy: -141.626801 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -501.399351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.399351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208695 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -141.238 Base-Backbone interact. energy: 1.010 local terms energy: -131.822895 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -491.191111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258746 (E_RNA) where: Base-Base interactions energy: -363.531 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.244 local terms energy: -136.483463 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 9.068 (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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -492.175133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.175133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.162439 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -126.205 Base-Backbone interact. energy: -1.009 local terms energy: -123.784805 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -439.378300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.458947 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -120.774 Base-Backbone interact. energy: 0.095 local terms energy: -115.749704 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 9.081 (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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -478.069789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.069789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329977 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.172 local terms energy: -106.832067 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -339.426379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.466538 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.511 local terms energy: -104.468776 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -552.036129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.036129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849290 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.034 local terms energy: -154.797363 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 3.813 (S_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: 21 Temperature: 0.950000 Total energy: -547.113538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.611276 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.430 local terms energy: -146.473497 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -545.999868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.965503 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.165 local terms energy: -136.376822 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.508 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -523.575526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560679 (E_RNA) where: Base-Base interactions energy: -399.625 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.889 local terms energy: -128.358421 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -520.125253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.125253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.324171 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.563 local terms energy: -144.269177 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -486.258678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.258678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.420860 (E_RNA) where: Base-Base interactions energy: -356.573 where: short stacking energy: -137.045 Base-Backbone interact. energy: 1.763 local terms energy: -141.610907 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -500.070111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.070111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.492429 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.268 local terms energy: -131.648974 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -491.460772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926216 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.009 local terms energy: -131.832766 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -432.299653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.299653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.481440 (E_RNA) where: Base-Base interactions energy: -321.347 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.207 local terms energy: -116.928168 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 6.182 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -342.666090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.666090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.561355 (E_RNA) where: Base-Base interactions energy: -245.375 where: short stacking energy: -94.406 Base-Backbone interact. energy: 0.644 local terms energy: -114.829950 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 16.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -546.708228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408493 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -150.869 Base-Backbone interact. energy: 1.815 local terms energy: -141.873068 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -553.394194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.394194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398276 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.271 local terms energy: -155.634169 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -536.723139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.182686 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.246 local terms energy: -140.205897 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -534.096516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.096516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.643481 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.529 local terms energy: -142.457796 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -491.800450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128590 (E_RNA) where: Base-Base interactions energy: -360.217 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.892 local terms energy: -139.019795 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -499.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857181 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.684 local terms energy: -129.895927 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 7.260 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -503.613287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.613287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704917 (E_RNA) where: Base-Base interactions energy: -368.459 where: short stacking energy: -134.296 Base-Backbone interact. energy: 0.486 local terms energy: -138.731434 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -497.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128269 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.207 local terms energy: -121.027679 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -455.744148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.744148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.077180 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -124.983 Base-Backbone interact. energy: 0.705 local terms energy: -100.480736 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -345.202542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.202542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.332721 (E_RNA) where: Base-Base interactions energy: -264.167 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.202 local terms energy: -94.963236 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 14.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -580.761214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399496 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.032 local terms energy: -151.797712 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -40.897 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -552.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629666 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -150.020 Base-Backbone interact. energy: 3.040 local terms energy: -154.012404 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -38.042 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -538.635607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755492 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.979 local terms energy: -141.531229 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -531.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.940694 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.016 local terms energy: -134.947536 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -487.726100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.065487 (E_RNA) where: Base-Base interactions energy: -355.665 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.925 local terms energy: -135.476187 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 4.339 (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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -522.514920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320813 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.656 local terms energy: -134.703358 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -495.701098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.795151 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.709 local terms energy: -124.476707 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 4.094 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -458.766108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.766108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.596405 (E_RNA) where: Base-Base interactions energy: -359.754 where: short stacking energy: -126.904 Base-Backbone interact. energy: 10.805 local terms energy: -112.647410 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -502.870636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.870636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904832 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -139.544 Base-Backbone interact. energy: 0.372 local terms energy: -130.743489 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -334.129530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.546473 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.290 local terms energy: -100.594811 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -569.698570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956616 (E_RNA) where: Base-Base interactions energy: -420.219 where: short stacking energy: -148.601 Base-Backbone interact. energy: 0.531 local terms energy: -150.268346 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -558.752899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732092 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.145 local terms energy: -150.481122 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.144290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.932882 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -150.205 Base-Backbone interact. energy: 1.584 local terms energy: -139.172749 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -39.166 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -539.423723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327065 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -142.462 Base-Backbone interact. energy: -1.542 local terms energy: -145.621071 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -524.976258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.976258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684451 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.666 local terms energy: -149.047951 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -490.969137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.872680 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.992 local terms energy: -130.199167 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -463.630230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301263 (E_RNA) where: Base-Base interactions energy: -330.990 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.390 local terms energy: -134.921792 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 2.671 (S_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: -460.257849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.932797 (E_RNA) where: Base-Base interactions energy: -335.868 where: short stacking energy: -124.472 Base-Backbone interact. energy: -0.581 local terms energy: -136.483817 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 12.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -500.010265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.063153 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -128.156 Base-Backbone interact. energy: 0.728 local terms energy: -120.485474 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -36.859 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -388.543436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.483633 (E_RNA) where: Base-Base interactions energy: -289.280 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.148 local terms energy: -112.055668 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 12.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -586.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485320 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -160.538 Base-Backbone interact. energy: 1.305 local terms energy: -154.120119 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -39.215 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.862180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314658 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.100 local terms energy: -145.119762 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.919 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -542.416347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522415 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.014 local terms energy: -142.997626 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -36.823 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -536.984404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.984404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181081 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.696 local terms energy: -143.176094 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -531.827732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.076452 (E_RNA) where: Base-Base interactions energy: -393.185 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.451 local terms energy: -139.440804 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -501.776452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.776452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629973 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.936 local terms energy: -138.636923 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -473.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229859 (E_RNA) where: Base-Base interactions energy: -355.276 where: short stacking energy: -134.244 Base-Backbone interact. energy: 5.494 local terms energy: -126.448548 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -28.088 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -504.424910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.307805 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.287 local terms energy: -128.304024 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.823 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: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -466.289626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.289626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.092911 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -130.498 Base-Backbone interact. energy: 0.833 local terms energy: -122.786942 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -394.281440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.281440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.805550 (E_RNA) where: Base-Base interactions energy: -307.316 where: short stacking energy: -118.870 Base-Backbone interact. energy: -1.625 local terms energy: -102.864832 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 17.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -579.301072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541754 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -155.977 Base-Backbone interact. energy: 0.377 local terms energy: -151.913379 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.707 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.028087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611987 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -141.357 Base-Backbone interact. energy: 0.319 local terms energy: -147.367480 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -535.521110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.521110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395873 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.491 local terms energy: -143.506496 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -535.752472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.752472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.671023 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.314 local terms energy: -135.986030 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -37.219 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -542.289434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.289434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073449 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.168 local terms energy: -142.077543 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.784 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -491.386514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824662 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.516 local terms energy: -134.774213 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -500.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.996133 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.002 local terms energy: -135.918282 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -483.949323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.949323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.430431 (E_RNA) where: Base-Base interactions energy: -361.477 where: short stacking energy: -124.711 Base-Backbone interact. energy: 0.283 local terms energy: -124.236195 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -463.342103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.342103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.234269 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -129.707 Base-Backbone interact. energy: 1.780 local terms energy: -121.114123 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -377.564436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.564436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.049333 (E_RNA) where: Base-Base interactions energy: -276.985 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.981 local terms energy: -120.083201 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 20.485 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -587.708677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366556 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -159.880 Base-Backbone interact. energy: 2.053 local terms energy: -151.968688 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -41.529 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -551.432202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.250893 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.273 local terms energy: -149.206966 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -545.374706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.914855 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.290 local terms energy: -149.372506 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -36.431 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -555.681643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293278 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.788 local terms energy: -138.418814 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -539.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550224 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.328 local terms energy: -138.645850 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -507.588093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.588093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021101 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.074 local terms energy: -117.220674 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -506.179746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.179746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.582589 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.149 local terms energy: -136.690202 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -477.449498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.449498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.178999 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.729 local terms energy: -123.872718 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -477.629245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.629245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.113775 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.007 local terms energy: -113.206490 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -400.903677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.903677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.876489 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.544 local terms energy: -123.592209 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -575.177038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677318 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.140 local terms energy: -149.733326 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -40.387 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -547.299897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.299897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.873546 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.419 local terms energy: -152.745970 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -551.140575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778917 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.239 local terms energy: -144.472235 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -43.614 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -544.763879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465568 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -143.542 Base-Backbone interact. energy: 2.147 local terms energy: -152.458285 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -38.625 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -521.075899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.075899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312088 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -137.163 Base-Backbone interact. energy: 1.515 local terms energy: -128.647023 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -39.948 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -515.142266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854793 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.211 local terms energy: -129.768568 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 3.713 (S_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: 28 Temperature: 1.200000 Total energy: -495.761989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.761989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646578 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.760 local terms energy: -135.421103 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 5.885 (S_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: 28 Temperature: 1.250000 Total energy: -478.961860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518851 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.458 local terms energy: -132.421048 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -476.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.839485 (E_RNA) where: Base-Base interactions energy: -359.831 where: short stacking energy: -132.302 Base-Backbone interact. energy: 1.919 local terms energy: -121.927573 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -409.042534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.042534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.548173 (E_RNA) where: Base-Base interactions energy: -309.213 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.307 local terms energy: -111.860266 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -572.621671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936435 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.376 local terms energy: -157.897782 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -571.535527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953008 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.406 local terms energy: -143.886379 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -548.434839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.434839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978719 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.421 local terms energy: -154.939177 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -521.770243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982022 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.052 local terms energy: -134.672273 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 3.212 (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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -544.458400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.148181 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -150.030 Base-Backbone interact. energy: 1.692 local terms energy: -137.247155 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -514.118573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535181 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -146.054 Base-Backbone interact. energy: 0.563 local terms energy: -136.545872 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -500.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.394746 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.673 local terms energy: -135.568923 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -488.066572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.748419 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -128.237 Base-Backbone interact. energy: -0.727 local terms energy: -131.720405 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -459.309246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.309246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.944745 (E_RNA) where: Base-Base interactions energy: -344.800 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.575 local terms energy: -117.569836 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -387.067555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.426432 (E_RNA) where: Base-Base interactions energy: -294.288 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.590 local terms energy: -114.548188 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 22.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -579.579560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825057 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -159.597 Base-Backbone interact. energy: -1.703 local terms energy: -151.202372 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -44.879 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -569.820805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635475 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.214 local terms energy: -146.495394 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -557.556643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689159 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.553 local terms energy: -148.242533 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -522.875667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963760 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.007 local terms energy: -137.479949 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -546.285559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612308 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.184 local terms energy: -137.459099 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -523.711095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.711095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921990 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -149.913 Base-Backbone interact. energy: -1.156 local terms energy: -137.000337 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -488.634043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.634043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074116 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.058 local terms energy: -127.781815 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 4.440 (S_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: 30 Temperature: 1.250000 Total energy: -506.513391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874622 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -144.186 Base-Backbone interact. energy: 0.459 local terms energy: -138.760314 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -473.688848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.688848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.567915 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -132.878 Base-Backbone interact. energy: 0.172 local terms energy: -122.100216 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -366.174651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.174651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326065 (E_RNA) where: Base-Base interactions energy: -272.412 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.134 local terms energy: -106.881020 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -579.381537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872431 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.804 local terms energy: -152.748758 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -44.587 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -564.013148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855159 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -148.642 Base-Backbone interact. energy: 0.491 local terms energy: -154.091185 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -38.226 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -545.391808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.391808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802472 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.631 local terms energy: -151.887351 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -550.583651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930663 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.237 local terms energy: -143.146062 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -514.283639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.283639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.806215 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.002 local terms energy: -134.191148 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -493.303531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.303531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.782136 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.605 local terms energy: -137.946491 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -497.614946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.954579 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.509 local terms energy: -129.203292 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -471.588199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.413963 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -128.443 Base-Backbone interact. energy: 2.969 local terms energy: -120.899282 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -500.386660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030614 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -138.214 Base-Backbone interact. energy: 4.619 local terms energy: -127.843279 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -382.394301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.394301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.743804 (E_RNA) where: Base-Base interactions energy: -294.648 where: short stacking energy: -95.808 Base-Backbone interact. energy: 0.623 local terms energy: -91.718514 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -577.651056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074350 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.284 local terms energy: -152.903309 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.825 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: 32 Temperature: 0.950000 Total energy: -572.764037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090811 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.735 local terms energy: -152.566919 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -46.516 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -555.706731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885664 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.353 local terms energy: -145.079134 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -543.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002754 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.386 local terms energy: -140.416103 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -531.470850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.409802 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.559 local terms energy: -147.627705 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -529.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808354 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.033 local terms energy: -134.301258 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -483.013389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.013389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144625 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -126.444 Base-Backbone interact. energy: 1.555 local terms energy: -125.393945 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -475.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.194093 (E_RNA) where: Base-Base interactions energy: -349.870 where: short stacking energy: -127.738 Base-Backbone interact. energy: 0.068 local terms energy: -130.391641 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 5.155 (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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -478.583208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984410 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -135.764 Base-Backbone interact. energy: 0.559 local terms energy: -127.130413 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -399.476929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.476929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.143263 (E_RNA) where: Base-Base interactions energy: -289.721 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.676 local terms energy: -117.746914 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 8.666 (S_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: 33 Temperature: 0.900000 Total energy: -583.164674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556368 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -156.708 Base-Backbone interact. energy: 0.668 local terms energy: -151.003978 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.569 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -592.631017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694042 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.856 local terms energy: -155.577593 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -558.557604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820838 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.412 local terms energy: -137.178746 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -512.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.146827 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.670 local terms energy: -147.565700 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -545.974676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414256 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.417 local terms energy: -140.861714 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -510.268427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.846697 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.600 local terms energy: -135.974892 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.858 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -480.864384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.864384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003276 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.560 local terms energy: -120.647514 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -514.607496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.607496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.746970 (E_RNA) where: Base-Base interactions energy: -379.532 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.036 local terms energy: -136.178351 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -469.869180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355138 (E_RNA) where: Base-Base interactions energy: -349.971 where: short stacking energy: -133.564 Base-Backbone interact. energy: -0.930 local terms energy: -128.453848 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -415.694288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.694288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.606266 (E_RNA) where: Base-Base interactions energy: -316.505 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.900 local terms energy: -106.201463 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -598.726911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934161 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.608 local terms energy: -159.930107 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -570.188464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569357 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -152.069 Base-Backbone interact. energy: 0.415 local terms energy: -149.272855 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -564.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555123 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -147.741 Base-Backbone interact. energy: 1.431 local terms energy: -143.940147 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -510.514184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.514184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.221966 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.644 local terms energy: -146.374119 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -528.852348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.070104 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -150.691 Base-Backbone interact. energy: 0.624 local terms energy: -145.095594 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -536.365760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172386 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -140.015 Base-Backbone interact. energy: -0.240 local terms energy: -143.592489 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -514.092133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326524 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.285 local terms energy: -135.561757 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -483.980115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.980115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636393 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -130.267 Base-Backbone interact. energy: 0.059 local terms energy: -115.827507 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -468.197287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.197287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.382296 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.999 local terms energy: -128.207728 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -407.865941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.865941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.037409 (E_RNA) where: Base-Base interactions energy: -291.936 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.649 local terms energy: -119.452451 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -583.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039488 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.870 local terms energy: -158.936248 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -579.030132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297222 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.269 local terms energy: -152.954849 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.604 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -556.695982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260889 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -149.192 Base-Backbone interact. energy: 0.022 local terms energy: -153.626866 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -506.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.954745 (E_RNA) where: Base-Base interactions energy: -377.842 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.561 local terms energy: -134.820090 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -525.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672802 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -136.702 Base-Backbone interact. energy: 1.557 local terms energy: -149.848076 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.805 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -538.718077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.718077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580733 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.360 local terms energy: -142.960800 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -521.757136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.757136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.741550 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -148.538 Base-Backbone interact. energy: 0.494 local terms energy: -129.846945 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -476.635523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.559754 (E_RNA) where: Base-Base interactions energy: -356.315 where: short stacking energy: -139.945 Base-Backbone interact. energy: -1.109 local terms energy: -130.135396 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -468.357851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.357851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.499777 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.331 local terms energy: -122.673965 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -27.978 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -423.859756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.859756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.615404 (E_RNA) where: Base-Base interactions energy: -330.481 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.028 local terms energy: -101.272696 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -587.139158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714578 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.474 local terms energy: -154.198346 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -46.449 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -574.220335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705287 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.828 local terms energy: -147.433612 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -557.469409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034633 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.394 local terms energy: -146.730989 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -506.636718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138894 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.283 local terms energy: -129.264155 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 6.502 (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: 36 Temperature: 1.100000 Total energy: -542.083532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864724 (E_RNA) where: Base-Base interactions energy: -399.775 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.821 local terms energy: -143.268900 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -42.661 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -515.028451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.037806 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.153 local terms energy: -134.385632 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -503.436812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184083 (E_RNA) where: Base-Base interactions energy: -376.142 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.100 local terms energy: -127.942569 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -456.682239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.089293 (E_RNA) where: Base-Base interactions energy: -329.159 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.837 local terms energy: -133.093622 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -459.022759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.636232 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.514 local terms energy: -132.159063 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -460.449776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.250355 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -124.621 Base-Backbone interact. energy: -0.805 local terms energy: -109.210613 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -588.813059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984970 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.522 local terms energy: -153.752346 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -568.394461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875550 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -156.987 Base-Backbone interact. energy: 0.342 local terms energy: -145.271566 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.593 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -561.378891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730711 (E_RNA) where: Base-Base interactions energy: -405.739 where: short stacking energy: -149.985 Base-Backbone interact. energy: 0.825 local terms energy: -156.817333 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -518.519278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.555302 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.187 local terms energy: -133.460402 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -546.514006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987688 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -148.430 Base-Backbone interact. energy: 0.165 local terms energy: -147.714772 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -43.021 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -536.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331037 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.991 local terms energy: -142.853257 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -513.146817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.146817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653610 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.074 local terms energy: -141.884987 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -38.002 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -470.174655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.174655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911379 (E_RNA) where: Base-Base interactions energy: -353.648 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.852 local terms energy: -128.631355 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 12.737 (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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -447.172586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.172586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.772620 (E_RNA) where: Base-Base interactions energy: -337.756 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.683 local terms energy: -118.333466 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -455.791228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.855093 (E_RNA) where: Base-Base interactions energy: -343.286 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.085 local terms energy: -114.484891 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -571.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618743 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -152.923 Base-Backbone interact. energy: 2.433 local terms energy: -148.396889 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.701 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -587.523139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872964 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.621 local terms energy: -167.195888 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -47.874 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -561.565252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082911 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -150.964 Base-Backbone interact. energy: 0.377 local terms energy: -156.082924 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -513.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.501318 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.916 local terms energy: -134.418489 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -530.448791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.448791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.352826 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.117 local terms energy: -148.169080 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -538.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794785 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.181 local terms energy: -135.732433 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -462.461632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.461632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.054588 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.291 local terms energy: -123.217283 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -512.018628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.018628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.076890 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -133.255 Base-Backbone interact. energy: 1.042 local terms energy: -143.982580 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.086 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -449.269810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.269810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624220 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -121.710 Base-Backbone interact. energy: 1.062 local terms energy: -109.383276 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -452.212320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.212320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.412831 (E_RNA) where: Base-Base interactions energy: -340.812 where: short stacking energy: -131.827 Base-Backbone interact. energy: -1.186 local terms energy: -117.415190 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 7.201 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -575.576431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093702 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.017 local terms energy: -147.147173 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -574.440517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919372 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.558 local terms energy: -146.310386 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -578.724246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843701 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.029 local terms energy: -154.264681 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.385 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -535.172126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.172126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251188 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -145.596 Base-Backbone interact. energy: 0.008 local terms energy: -139.833809 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.235 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -493.830760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.830760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.344791 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -143.700 Base-Backbone interact. energy: -1.204 local terms energy: -115.934481 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -524.975442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281155 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.086 local terms energy: -139.264498 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -452.186484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.186484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.375536 (E_RNA) where: Base-Base interactions energy: -326.754 where: short stacking energy: -127.933 Base-Backbone interact. energy: -0.112 local terms energy: -134.509548 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -512.617472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243119 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.013 local terms energy: -128.903433 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -466.541275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840491 (E_RNA) where: Base-Base interactions energy: -347.955 where: short stacking energy: -125.394 Base-Backbone interact. energy: 1.716 local terms energy: -121.602020 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. 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: -445.350978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.350978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548184 (E_RNA) where: Base-Base interactions energy: -336.453 where: short stacking energy: -128.450 Base-Backbone interact. energy: -1.673 local terms energy: -118.090750 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.570036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915649 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -159.191 Base-Backbone interact. energy: 0.280 local terms energy: -158.328088 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -42.546 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -572.000536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469311 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -154.148 Base-Backbone interact. energy: 0.051 local terms energy: -150.024650 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -551.798768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136710 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.453 local terms energy: -150.168336 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -587.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960374 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.993 local terms energy: -150.979390 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -45.938 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: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -534.468560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.468560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633288 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.358 local terms energy: -148.266561 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -498.076445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.076445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.522427 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.488 local terms energy: -122.366346 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.581062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.581062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494547 (E_RNA) where: Base-Base interactions energy: -367.454 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.535 local terms energy: -133.506040 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -469.002689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.002689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.984261 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.284 local terms energy: -120.998788 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -451.594680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.594680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.058271 (E_RNA) where: Base-Base interactions energy: -342.943 where: short stacking energy: -129.742 Base-Backbone interact. energy: -1.154 local terms energy: -117.961606 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -435.565186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.058186 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -116.343 Base-Backbone interact. energy: 2.017 local terms energy: -111.447258 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 5.493 (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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -582.045596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347849 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -152.910 Base-Backbone interact. energy: -1.098 local terms energy: -160.540100 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -40.668 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: 41 Temperature: 0.950000 Total energy: -559.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718965 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -152.914 Base-Backbone interact. energy: 0.212 local terms energy: -144.022409 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -560.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343593 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -152.124 Base-Backbone interact. energy: 2.408 local terms energy: -148.309599 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -557.596503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.596503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654036 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.560 local terms energy: -150.224393 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -44.447 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -573.834779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243610 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.642 local terms energy: -155.071476 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.211044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.211044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.989348 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.161 local terms energy: -142.664225 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -481.867917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.449474 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.570 local terms energy: -119.514604 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -472.254970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.254970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821478 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -133.782 Base-Backbone interact. energy: 0.909 local terms energy: -121.497183 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 11.567 (S_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: -455.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934712 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.762 local terms energy: -126.775209 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -432.849337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.849337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.978825 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -111.088 Base-Backbone interact. energy: 2.057 local terms energy: -107.854137 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -566.357782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627921 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.149 local terms energy: -154.996293 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -572.105536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388334 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -155.080 Base-Backbone interact. energy: 0.107 local terms energy: -143.636243 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.634 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -564.992344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.992344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417329 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -152.802 Base-Backbone interact. energy: 5.806 local terms energy: -158.432113 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -539.861405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.683661 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.228 local terms energy: -137.496789 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -515.566523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.566523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226280 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -142.312 Base-Backbone interact. energy: 1.034 local terms energy: -147.411452 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -544.157348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.157348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138075 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.259 local terms energy: -142.424167 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -483.437764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.437764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.595921 (E_RNA) where: Base-Base interactions energy: -355.159 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.652 local terms energy: -133.785297 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -470.740258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.740258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.474349 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -135.433 Base-Backbone interact. energy: 0.014 local terms energy: -126.623730 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -449.239173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.239173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.296100 (E_RNA) where: Base-Base interactions energy: -336.935 where: short stacking energy: -129.198 Base-Backbone interact. energy: -0.821 local terms energy: -122.539878 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -427.023179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.023179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.890641 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.157 local terms energy: -108.251019 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -567.390153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.881421 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.994 local terms energy: -149.816222 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -38.543 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -562.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404409 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -157.561 Base-Backbone interact. energy: 0.010 local terms energy: -141.755916 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.451 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -566.416675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828159 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.412 local terms energy: -150.276083 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -41.277 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -533.932551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.473813 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.130 local terms energy: -148.751502 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -39.446 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -536.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072150 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -140.459 Base-Backbone interact. energy: 0.643 local terms energy: -144.557359 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -547.737532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.737532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034360 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.131 local terms energy: -137.451914 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -485.187107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.187107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818532 (E_RNA) where: Base-Base interactions energy: -357.398 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.632 local terms energy: -132.295797 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 4.631 (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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -488.332867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.332867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.504905 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -130.225 Base-Backbone interact. energy: 0.113 local terms energy: -133.873010 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 3.172 (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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -433.970296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.672862 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -119.791 Base-Backbone interact. energy: -1.163 local terms energy: -120.662844 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -35.240 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -444.678656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.678656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.138618 (E_RNA) where: Base-Base interactions energy: -331.307 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.368 local terms energy: -115.463477 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 2.460 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -582.912590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374317 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.370 local terms energy: -152.379066 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -563.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331009 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -153.666 Base-Backbone interact. energy: 0.242 local terms energy: -151.161606 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -39.548 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: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -569.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794334 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.847 local terms energy: -148.423186 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -38.934 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -550.415653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613916 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.389 local terms energy: -150.185695 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -41.836 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -560.287283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.287283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715713 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.280 local terms energy: -148.306207 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.957 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: 44 Temperature: 1.150000 Total energy: -531.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385676 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.237 local terms energy: -136.729556 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.013 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -483.182568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.182568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.846003 (E_RNA) where: Base-Base interactions energy: -361.146 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.597 local terms energy: -131.102725 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 9.663 (S_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: 44 Temperature: 1.250000 Total energy: -464.919910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.161041 (E_RNA) where: Base-Base interactions energy: -348.219 where: short stacking energy: -130.036 Base-Backbone interact. energy: 2.054 local terms energy: -126.995902 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -461.435171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.435171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848955 (E_RNA) where: Base-Base interactions energy: -351.596 where: short stacking energy: -129.188 Base-Backbone interact. energy: 0.668 local terms energy: -113.920646 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 3.414 (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: 44 Temperature: 1.350000 Total energy: -465.338329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.338329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168825 (E_RNA) where: Base-Base interactions energy: -342.777 where: short stacking energy: -134.564 Base-Backbone interact. energy: 1.419 local terms energy: -129.811077 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962427 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -152.898 Base-Backbone interact. energy: 1.408 local terms energy: -155.862805 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.688 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -558.089434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910769 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -150.399 Base-Backbone interact. energy: 0.886 local terms energy: -146.230550 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.776 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -572.157465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645070 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -153.090 Base-Backbone interact. energy: -1.003 local terms energy: -154.185727 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -572.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555480 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.004 local terms energy: -153.072346 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.065504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.214922 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.342 local terms energy: -139.863571 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -479.037247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.037247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997061 (E_RNA) where: Base-Base interactions energy: -353.271 where: short stacking energy: -136.558 Base-Backbone interact. energy: 0.505 local terms energy: -136.231472 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -497.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.766747 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.349 local terms energy: -128.600235 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 3.956 (S_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: 45 Temperature: 1.250000 Total energy: -471.164984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.164984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.022216 (E_RNA) where: Base-Base interactions energy: -356.558 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.058 local terms energy: -115.405994 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -459.234071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.373175 (E_RNA) where: Base-Base interactions energy: -342.209 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.427 local terms energy: -126.482153 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -466.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.008104 (E_RNA) where: Base-Base interactions energy: -342.931 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.936 local terms energy: -127.141888 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -562.718019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448355 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -153.395 Base-Backbone interact. energy: 0.791 local terms energy: -147.654415 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -572.201594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565198 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.913 local terms energy: -146.560947 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -586.389552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713339 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.156 local terms energy: -161.534697 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -566.519844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095583 (E_RNA) where: Base-Base interactions energy: -408.724 where: short stacking energy: -144.168 Base-Backbone interact. energy: -2.113 local terms energy: -156.258137 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -525.961529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.961529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.183231 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.123 local terms energy: -134.613419 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -485.402386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.658208 (E_RNA) where: Base-Base interactions energy: -345.838 where: short stacking energy: -127.589 Base-Backbone interact. energy: -1.307 local terms energy: -146.513314 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 8.256 (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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -500.131493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.131493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618101 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -132.891 Base-Backbone interact. energy: 1.875 local terms energy: -141.672981 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -495.718099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.718099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771960 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -139.845 Base-Backbone interact. energy: 1.023 local terms energy: -129.816540 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -454.068509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.646393 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.984 local terms energy: -121.215776 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 14.578 (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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -450.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.348760 (E_RNA) where: Base-Base interactions energy: -339.531 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.100 local terms energy: -113.871495 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -562.232633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.232633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951632 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -151.493 Base-Backbone interact. energy: 0.700 local terms energy: -142.295315 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -36.626 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -586.352272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621373 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -147.693759 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -45.488 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.139034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044019 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.678 local terms energy: -156.570977 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -42.696 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: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -543.439664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.439664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.389546 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.194 local terms energy: -144.883064 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -545.550145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.396242 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -145.656 Base-Backbone interact. energy: 2.919 local terms energy: -149.482016 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -505.181945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530892 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.249 local terms energy: -114.068824 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -479.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217516 (E_RNA) where: Base-Base interactions energy: -358.488 where: short stacking energy: -136.932 Base-Backbone interact. energy: -1.326 local terms energy: -131.403880 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 11.451 (S_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: 47 Temperature: 1.250000 Total energy: -455.172744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.172744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048102 (E_RNA) where: Base-Base interactions energy: -336.293 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.889 local terms energy: -127.866179 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -505.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671494 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.638 local terms energy: -131.207047 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -35.665 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -445.007907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.007907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.482063 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.404 local terms energy: -119.453857 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 11.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -594.248298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389998 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.048 local terms energy: -168.023759 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -563.872836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206343 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.970 local terms energy: -154.078589 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -43.397 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -557.067738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862140 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -148.944 Base-Backbone interact. energy: 0.030 local terms energy: -149.776660 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -535.531762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420107 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.782 local terms energy: -142.900896 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -514.666959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129592 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.865 local terms energy: -130.301211 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -537.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.986830 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.483 local terms energy: -129.684640 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -460.494036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.494036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.764550 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.201 local terms energy: -124.300112 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -469.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674217 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.424 local terms energy: -130.355233 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -515.378367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.908479 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -138.507 Base-Backbone interact. energy: 1.324 local terms energy: -125.716662 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -38.642 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: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -468.278779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.278779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.412442 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.812 local terms energy: -122.339295 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -597.218061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373713 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.042 local terms energy: -164.044117 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -569.840235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.861104 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -159.011 Base-Backbone interact. energy: 2.459 local terms energy: -146.269150 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -571.786298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590888 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.318 local terms energy: -151.173636 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.737 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.916070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328018 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.129 local terms energy: -150.707471 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 6.412 (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: 49 Temperature: 1.100000 Total energy: -503.457588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.457588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654985 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -132.851 Base-Backbone interact. energy: 0.615 local terms energy: -133.896715 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -476.939103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.939103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.800298 (E_RNA) where: Base-Base interactions energy: -358.640 where: short stacking energy: -135.345 Base-Backbone interact. energy: -0.723 local terms energy: -130.767808 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -517.846942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.846942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287150 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.291 local terms energy: -135.221289 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 4.440 (S_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: -500.319718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.319718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.789753 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.332 local terms energy: -123.972801 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -37.483 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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -470.643248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970989 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.779 local terms energy: -131.232209 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -461.498630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.498630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.087148 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.941 local terms energy: -131.929352 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 6.589 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.927228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172964 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.000 local terms energy: -159.793724 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.897 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -560.481156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937318 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.357 local terms energy: -149.767575 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -38.038 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -563.151189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975417 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -156.781 Base-Backbone interact. energy: 0.583 local terms energy: -147.313463 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -39.927 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -523.127430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.127430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554983 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -136.660 Base-Backbone interact. energy: -1.058 local terms energy: -137.902865 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -471.839866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.839866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767581 (E_RNA) where: Base-Base interactions energy: -348.560 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.288 local terms energy: -132.919805 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -502.990174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.990174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495281 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -127.327 Base-Backbone interact. energy: 4.714 local terms energy: -127.651067 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -511.474442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.474442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.526183 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.800 local terms energy: -139.645348 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -512.328619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.362886 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -129.914 Base-Backbone interact. energy: -1.243 local terms energy: -134.775968 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -454.310000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.310000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.002226 (E_RNA) where: Base-Base interactions energy: -334.888 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.080 local terms energy: -129.034425 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -442.943276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.615805 (E_RNA) where: Base-Base interactions energy: -321.428 where: short stacking energy: -122.925 Base-Backbone interact. energy: -0.885 local terms energy: -129.302778 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -606.145559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279582 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.004 local terms energy: -161.709241 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -562.925154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220245 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -155.428 Base-Backbone interact. energy: -1.718 local terms energy: -139.948987 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -40.877 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -572.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583114 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.485 local terms energy: -154.997049 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -42.782 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -493.189501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.189501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.446858 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.896 local terms energy: -142.490683 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 8.257 (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: 51 Temperature: 1.100000 Total energy: -514.088992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.490594 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.542 local terms energy: -123.626642 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -543.383228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.801850 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.951 local terms energy: -144.069814 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -500.618710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790919 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -138.783 Base-Backbone interact. energy: 1.976 local terms energy: -121.885730 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -33.331 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -526.242729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.242729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.453081 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -146.057 Base-Backbone interact. energy: -2.129 local terms energy: -147.744204 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -476.171710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.171710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.155499 (E_RNA) where: Base-Base interactions energy: -354.779 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.588 local terms energy: -126.788233 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -447.276302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.276302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.996496 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.285 local terms energy: -119.393222 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -609.840370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036204 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.001 local terms energy: -163.319278 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -570.620287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181803 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.304 local terms energy: -157.827816 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -44.895 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -564.392144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919047 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.891 local terms energy: -151.052738 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -40.143 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -483.022087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.022087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.247975 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.351 local terms energy: -133.791564 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 7.226 (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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -532.955281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896363 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.442 local terms energy: -150.952236 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -517.777043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.777043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069530 (E_RNA) where: Base-Base interactions energy: -372.381 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.359 local terms energy: -147.329321 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -542.584753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.584753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.417096 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -150.649 Base-Backbone interact. energy: 0.450 local terms energy: -144.746722 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -493.177429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.177429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843275 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -131.459 Base-Backbone interact. energy: 1.007 local terms energy: -121.217458 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -30.391 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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -476.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.891218 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.691 local terms energy: -124.325298 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -461.712201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.712201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.818122 (E_RNA) where: Base-Base interactions energy: -343.363 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.378 local terms energy: -128.077405 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 10.106 (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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -611.317346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706936 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.001 local terms energy: -168.871365 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.190621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424837 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.517 local terms energy: -155.158003 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -552.397841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.397841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739661 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -148.062 Base-Backbone interact. energy: 0.298 local terms energy: -144.738312 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -41.965 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -527.075221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.075221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.500769 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.945 local terms energy: -143.531274 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 5.426 (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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -481.008461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.008461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380182 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.535 local terms energy: -136.642904 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -535.415802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850329 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -150.719 Base-Backbone interact. energy: 1.136 local terms energy: -134.577104 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.095 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -497.099637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080167 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -144.841 Base-Backbone interact. energy: -1.248 local terms energy: -132.076307 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 8.981 (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: 53 Temperature: 1.250000 Total energy: -471.568535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.452476 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.710 local terms energy: -114.991316 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -476.707363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.707363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.675356 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.509 local terms energy: -114.502916 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -436.150627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.150627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.341710 (E_RNA) where: Base-Base interactions energy: -325.866 where: short stacking energy: -124.734 Base-Backbone interact. energy: -1.036 local terms energy: -118.384901 where: bonds (distance) C4'-P energy: -6.314 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.165317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.165317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233421 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.680845 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -569.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827318 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.264 local terms energy: -151.954016 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -40.531 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: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -562.437071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488611 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -149.206 Base-Backbone interact. energy: 0.012 local terms energy: -151.357763 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -41.139 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.207153 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -149.959 Base-Backbone interact. energy: 0.181 local terms energy: -140.422626 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.402 (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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -544.261207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153569 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -143.771 Base-Backbone interact. energy: 0.432 local terms energy: -143.916046 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -488.096100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.096100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882048 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.624 local terms energy: -136.607982 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 4.786 (S_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: 54 Temperature: 1.200000 Total energy: -494.405337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.405337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963004 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -138.195 Base-Backbone interact. energy: 4.325 local terms energy: -140.959796 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -493.454210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.454210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108179 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -141.495 Base-Backbone interact. energy: -1.331 local terms energy: -129.726999 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -473.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737163 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.451 local terms energy: -129.770640 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -447.061699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.046821 (E_RNA) where: Base-Base interactions energy: -326.150 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.873 local terms energy: -126.023763 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -30.414 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -615.190701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.190701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.280328 (E_RNA) where: Base-Base interactions energy: -452.324 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.009 local terms energy: -162.946976 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.593807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368621 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -151.025 Base-Backbone interact. energy: 2.132 local terms energy: -159.085760 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -41.854 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -564.343705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725067 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.349 local terms energy: -144.830078 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -534.619128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509616 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.227 local terms energy: -137.007298 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.890 (S_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: 55 Temperature: 1.100000 Total energy: -543.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373108 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.271 local terms energy: -148.436282 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -40.956 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -488.340406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.340406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557717 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.930 local terms energy: -133.653779 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -41.930 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -467.565346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.565346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.821594 (E_RNA) where: Base-Base interactions energy: -354.285 where: short stacking energy: -133.619 Base-Backbone interact. energy: -1.447 local terms energy: -123.089263 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -494.227209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886961 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.077 local terms energy: -122.400649 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -37.554 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -457.841493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.841493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.761018 (E_RNA) where: Base-Base interactions energy: -344.318 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.363 local terms energy: -122.079856 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -467.111561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.111561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.945985 (E_RNA) where: Base-Base interactions energy: -345.361 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.346 local terms energy: -124.238980 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140645 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.003 local terms energy: -172.232677 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -583.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298463 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.248 local terms energy: -158.626698 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -41.161 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -570.562636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976047 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.100 local terms energy: -154.181048 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -547.268944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381971 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -154.195 Base-Backbone interact. energy: 2.210 local terms energy: -140.608618 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -498.926243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.926243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.315594 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -139.949 Base-Backbone interact. energy: 0.281 local terms energy: -126.647035 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -550.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743983 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.821 Base-Backbone interact. energy: 0.143 local terms energy: -141.929749 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.471 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -500.444253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985858 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.391 local terms energy: -126.838642 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -468.980816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.980816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.063861 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -134.733 Base-Backbone interact. energy: 1.402 local terms energy: -119.209191 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 4.083 (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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -449.143414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.143414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.652008 (E_RNA) where: Base-Base interactions energy: -332.922 where: short stacking energy: -111.483 Base-Backbone interact. energy: 1.147 local terms energy: -121.876877 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 4.509 (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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -435.475710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.475710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.726805 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.727 local terms energy: -107.064678 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -605.843526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172177 (E_RNA) where: Base-Base interactions energy: -443.526 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.645952 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -578.956415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874239 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.195 local terms energy: -157.667545 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -43.071 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -566.276564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984422 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.583 local terms energy: -150.384016 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -556.783579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732015 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.285 local terms energy: -152.962660 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.948 (S_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: 57 Temperature: 1.100000 Total energy: -496.419956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.632424 (E_RNA) where: Base-Base interactions energy: -367.454 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.757 local terms energy: -134.421593 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -540.017537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727336 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -153.857 Base-Backbone interact. energy: 3.012 local terms energy: -135.399617 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -494.662981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258166 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.075 local terms energy: -133.462086 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -495.992212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.992212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.484664 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -133.416 Base-Backbone interact. energy: 2.781 local terms energy: -125.566684 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -472.559737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593824 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -141.650 Base-Backbone interact. energy: 0.598 local terms energy: -128.564036 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -439.662046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.662046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.661522 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.444 local terms energy: -108.045674 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.221938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268721 (E_RNA) where: Base-Base interactions energy: -446.065 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.202547 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -579.866336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571337 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -156.454 Base-Backbone interact. energy: 0.595 local terms energy: -151.940321 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -43.068 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: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -564.189294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373163 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.549 local terms energy: -147.845879 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -552.227582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.227582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.425967 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -151.051 Base-Backbone interact. energy: 0.711 local terms energy: -142.885106 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -42.148 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -552.667376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873478 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -150.561 Base-Backbone interact. energy: 5.003 local terms energy: -144.458475 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -493.844156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118835 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.941 local terms energy: -140.191552 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -492.967040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.967040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.859473 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -131.306 Base-Backbone interact. energy: 0.306 local terms energy: -118.802292 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -475.013645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.821120 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.052 local terms energy: -123.281327 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -432.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.965024 (E_RNA) where: Base-Base interactions energy: -331.397 where: short stacking energy: -122.895 Base-Backbone interact. energy: 0.930 local terms energy: -114.497843 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 12.335 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -435.581324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.581324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.673521 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.745 local terms energy: -112.370161 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 10.092 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -601.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961223 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.043 local terms energy: -161.267690 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -561.021881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158382 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -155.487 Base-Backbone interact. energy: -1.080 local terms energy: -144.537976 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -556.981641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834357 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -143.954 Base-Backbone interact. energy: 2.268 local terms energy: -140.142188 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -544.905786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439097 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.104 local terms energy: -142.840455 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -554.724442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411296 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.495 local terms energy: -154.597345 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -493.921402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.921402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.954444 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.322 local terms energy: -141.126075 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -474.817943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.150907 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.125 local terms energy: -133.380300 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -481.603884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.603884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.978131 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.409 local terms energy: -128.414357 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -482.217548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.217548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834128 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.226 local terms energy: -128.966634 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -433.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.745635 (E_RNA) where: Base-Base interactions energy: -322.221 where: short stacking energy: -114.586 Base-Backbone interact. energy: -1.171 local terms energy: -119.354179 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.704273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830391 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.003 local terms energy: -161.647958 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -561.124382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071433 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -149.264 Base-Backbone interact. energy: -1.409 local terms energy: -154.724225 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 3.947 (S_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: 60 Temperature: 1.000000 Total energy: -547.445934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889232 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -150.376 Base-Backbone interact. energy: -1.188 local terms energy: -135.189291 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -556.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329032 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -156.846 Base-Backbone interact. energy: 0.403 local terms energy: -142.153133 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -549.013697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459431 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.389 local terms energy: -139.217448 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.726 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -472.037257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.099975 (E_RNA) where: Base-Base interactions energy: -345.766 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.441 local terms energy: -129.893687 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -478.501261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.501261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341775 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.477 local terms energy: -127.384159 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -467.918090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.503579 (E_RNA) where: Base-Base interactions energy: -358.980 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.094 local terms energy: -110.430208 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -451.488114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.488114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.413705 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.862 local terms energy: -111.077013 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -455.544725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.544725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.368869 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.088 local terms energy: -109.573372 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -604.808439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.808439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070863 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.000 local terms energy: -163.446147 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.725 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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -556.463193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.463193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927536 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -149.558 Base-Backbone interact. energy: -1.491 local terms energy: -152.135706 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -568.613799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887172 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -146.880 Base-Backbone interact. energy: 1.049 local terms energy: -158.811813 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -543.791475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895243 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.306 local terms energy: -139.384221 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -548.221875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.221875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.683329 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.445 local terms energy: -150.242808 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -483.605002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.605002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173188 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.336 local terms energy: -120.066053 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -468.516263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.516263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.926412 (E_RNA) where: Base-Base interactions energy: -341.670 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.597 local terms energy: -132.659427 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -476.802727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.972624 (E_RNA) where: Base-Base interactions energy: -357.285 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.290 local terms energy: -120.398252 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -458.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.382202 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -128.380 Base-Backbone interact. energy: -2.079 local terms energy: -124.523714 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -471.022623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.012419 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -126.094 Base-Backbone interact. energy: 1.256 local terms energy: -131.029594 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.296453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952489 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.009 local terms energy: -157.932193 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -559.162294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361078 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -153.776 Base-Backbone interact. energy: 0.855 local terms energy: -152.924128 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -41.778 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -569.144756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.144756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034170 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.176 local terms energy: -159.485467 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -547.867931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014033 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.110 local terms energy: -143.529978 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -544.172111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872930 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -139.409 Base-Backbone interact. energy: 0.542 local terms energy: -146.442970 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -39.931 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -487.866599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.866599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.770640 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.379 local terms energy: -138.409153 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 12.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -484.931798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.931798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.638534 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.646 local terms energy: -127.898881 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 4.707 (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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -499.953007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.953007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.629110 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -134.877 Base-Backbone interact. energy: 0.443 local terms energy: -128.088164 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -467.601747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.601747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636831 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -129.799 Base-Backbone interact. energy: -1.024 local terms energy: -121.524928 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 7.035 (S_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: 62 Temperature: 1.350000 Total energy: -460.294458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.294458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852518 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -136.328 Base-Backbone interact. energy: 1.591 local terms energy: -113.054654 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.414831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485805 (E_RNA) where: Base-Base interactions energy: -447.984 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.001 local terms energy: -158.501400 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -574.569851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659959 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -154.242 Base-Backbone interact. energy: 2.349 local terms energy: -152.036860 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -45.190 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: 63 Temperature: 1.000000 Total energy: -556.877255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271878 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -150.324 Base-Backbone interact. energy: 3.026 local terms energy: -147.627038 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -43.781 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: 63 Temperature: 1.050000 Total energy: -564.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636678 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -146.415 Base-Backbone interact. energy: 0.175 local terms energy: -152.278753 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -538.533888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.533888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449431 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.927 local terms energy: -138.085011 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -477.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.946214 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -131.086 Base-Backbone interact. energy: 1.504 local terms energy: -129.398655 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -468.765408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.765408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.645016 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.853 local terms energy: -115.897830 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 6.880 (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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -465.162216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.162216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.798541 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -133.390 Base-Backbone interact. energy: 3.404 local terms energy: -117.459686 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 13.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -502.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200422 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -144.793 Base-Backbone interact. energy: 1.686 local terms energy: -124.029482 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -478.750047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.750047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.482910 (E_RNA) where: Base-Base interactions energy: -348.308 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.027 local terms energy: -133.147781 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.439132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.669449 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.005 local terms energy: -165.064469 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -576.522244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642562 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -160.978 Base-Backbone interact. energy: 0.129 local terms energy: -147.255700 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -566.475883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626036 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.691 local terms energy: -148.043886 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -550.458340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899831 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -146.913 Base-Backbone interact. energy: 0.076 local terms energy: -147.539008 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -553.848803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727691 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -151.802 Base-Backbone interact. energy: 1.288 local terms energy: -149.664071 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -40.808 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -467.103990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.103990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.322092 (E_RNA) where: Base-Base interactions energy: -348.337 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.520 local terms energy: -125.465097 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -497.519896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.719104 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.150 local terms energy: -118.170316 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 5.199 (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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -487.769774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.769774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113569 (E_RNA) where: Base-Base interactions energy: -368.197 where: short stacking energy: -136.506 Base-Backbone interact. energy: -0.605 local terms energy: -123.311529 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -485.564270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.564270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279871 (E_RNA) where: Base-Base interactions energy: -365.738 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.006 local terms energy: -120.535950 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -497.923145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.232928 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.767 local terms energy: -122.506641 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -612.274417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.274417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312874 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.042 local terms energy: -167.989444 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.675 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -568.335573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176186 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -163.294 Base-Backbone interact. energy: 1.852 local terms energy: -151.563030 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -41.165 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -559.471435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842253 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -160.624 Base-Backbone interact. energy: -1.354 local terms energy: -134.093141 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -547.281595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604223 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.591 local terms energy: -143.608241 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -546.870811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528866 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -152.381 Base-Backbone interact. energy: 0.435 local terms energy: -141.592068 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -511.363849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548409 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.573 local terms energy: -138.058521 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -460.363247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.363247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.131486 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.573 local terms energy: -134.746011 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -459.803503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.803503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.070539 (E_RNA) where: Base-Base interactions energy: -323.760 where: short stacking energy: -118.521 Base-Backbone interact. energy: -2.732 local terms energy: -140.577857 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 7.267 (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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -476.924691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.924691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391938 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.005 local terms energy: -124.541047 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -490.487785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.487785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822416 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -134.843 Base-Backbone interact. energy: 1.626 local terms energy: -128.293625 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 4.335 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -573.295880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.295880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455727 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.334 local terms energy: -155.687404 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.446946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604714 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.003 local terms energy: -165.020404 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.934 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -559.758457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674456 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -145.764 Base-Backbone interact. energy: 0.278 local terms energy: -155.323188 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -552.667868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381250 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.526 local terms energy: -142.112191 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.739325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.739325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.852701 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -137.697 Base-Backbone interact. energy: 1.521 local terms energy: -145.989105 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -494.867704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.867704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413660 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.560 local terms energy: -141.459533 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -459.339305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.339305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.320302 (E_RNA) where: Base-Base interactions energy: -336.079 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.705 local terms energy: -132.634653 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 9.981 (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: 66 Temperature: 1.250000 Total energy: -460.956210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892403 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -128.648 Base-Backbone interact. energy: -1.078 local terms energy: -122.505863 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -497.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832553 (E_RNA) where: Base-Base interactions energy: -375.988 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.935 local terms energy: -121.909373 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -466.895114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.895114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.570103 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.911 local terms energy: -128.839813 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -584.230001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.230001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577075 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.651 local terms energy: -155.280706 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -602.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472115 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.631 local terms energy: -167.561573 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -569.462818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006292 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.423 local terms energy: -153.964719 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -552.121453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.634030 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -154.805 Base-Backbone interact. energy: 0.530 local terms energy: -135.755919 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -40.115 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -539.323661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.323661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347283 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -147.423 Base-Backbone interact. energy: 0.892 local terms energy: -143.330545 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -39.287 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: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -509.734330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.326236 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.207 local terms energy: -124.651402 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 4.592 (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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -457.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.045449 (E_RNA) where: Base-Base interactions energy: -344.029 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.332 local terms energy: -119.684431 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 6.512 (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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -528.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492786 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.470 local terms energy: -130.029320 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -465.296410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.296410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.154952 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -125.676 Base-Backbone interact. energy: -1.186 local terms energy: -129.682754 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.375 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -478.735491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.673735 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.220 local terms energy: -126.509192 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.633316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949434 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.005 local terms energy: -164.039078 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.284 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -573.373183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203756 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -153.955 Base-Backbone interact. energy: 2.603 local terms energy: -159.770833 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -43.311 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: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -564.731260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891734 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.799 local terms energy: -143.198051 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -38.365 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: 68 Temperature: 1.050000 Total energy: -554.465895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976429 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.024 local terms energy: -138.539583 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.873 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -562.847507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312437 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -154.590 Base-Backbone interact. energy: 2.477 local terms energy: -150.070694 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -495.327748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.327748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205431 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.224 local terms energy: -126.529717 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -468.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098610 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.573 local terms energy: -126.285739 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -33.603 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -520.312538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196359 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.611 local terms energy: -137.373076 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -484.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736826 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -128.675 Base-Backbone interact. energy: -1.346 local terms energy: -115.943045 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -442.101834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.101834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.809537 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -119.848 Base-Backbone interact. energy: -1.231 local terms energy: -114.554553 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 15.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.470732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.673033 (E_RNA) where: Base-Base interactions energy: -445.052 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.005 local terms energy: -165.616851 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -581.993795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324302 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.619 local terms energy: -167.241741 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -561.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733820 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -152.079 Base-Backbone interact. energy: 2.069 local terms energy: -155.483823 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -41.067 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -557.893473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.252503 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.221 local terms energy: -142.703796 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -543.233555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381294 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -141.559 Base-Backbone interact. energy: 1.001 local terms energy: -141.242609 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -478.335617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243117 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.417 local terms energy: -129.871793 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 7.907 (S_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: 69 Temperature: 1.200000 Total energy: -513.084275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.084275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576085 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.298 local terms energy: -122.981117 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -30.658 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -520.050743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524317 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.271 local terms energy: -135.909607 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -39.123 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -485.925067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127629 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.169 local terms energy: -119.108356 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -424.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.498777 (E_RNA) where: Base-Base interactions energy: -306.167 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.852 local terms energy: -126.479180 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -589.022231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.380738 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.562 local terms energy: -158.031890 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -44.839 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.888666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.888666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203739 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.015 local terms energy: -165.826730 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.256 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -560.921788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286264 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.116 local terms energy: -142.761392 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -41.652 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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -559.038627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347195 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.855 local terms energy: -138.365498 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -41.040 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -543.921634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131294 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.384 local terms energy: -142.096639 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -469.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.443506 (E_RNA) where: Base-Base interactions energy: -348.722 where: short stacking energy: -136.405 Base-Backbone interact. energy: 0.501 local terms energy: -130.222199 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 8.612 (S_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: 70 Temperature: 1.200000 Total energy: -527.485856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650940 (E_RNA) where: Base-Base interactions energy: -385.328 where: short stacking energy: -142.455 Base-Backbone interact. energy: -1.422 local terms energy: -141.901346 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -37.890 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -504.643272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.643272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753161 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.246 local terms energy: -126.411152 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -490.657918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.657918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868401 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.060 local terms energy: -122.824053 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -35.470 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: 70 Temperature: 1.350000 Total energy: -429.327660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.327660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.072295 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -122.740 Base-Backbone interact. energy: -0.534 local terms energy: -120.260669 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 10.745 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -583.834507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046204 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -157.496 Base-Backbone interact. energy: 2.872 local terms energy: -155.210819 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.294232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.535809 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.005 local terms energy: -158.183607 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.400 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -561.039323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203616 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -159.986 Base-Backbone interact. energy: -1.900 local terms energy: -141.124154 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -551.697424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210502 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.458 local terms energy: -139.015532 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -40.111 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: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -561.060621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719865 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -152.297 Base-Backbone interact. energy: 1.173 local terms energy: -145.207843 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -528.497237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972507 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -142.536 Base-Backbone interact. energy: 2.284 local terms energy: -139.095377 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -462.199826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267428 (E_RNA) where: Base-Base interactions energy: -344.302 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.462 local terms energy: -124.427211 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -497.588735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.588735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730466 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.526 local terms energy: -128.084024 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -499.884459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.884459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.743255 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.084 local terms energy: -118.067487 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -442.333539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.333539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275151 (E_RNA) where: Base-Base interactions energy: -314.294 where: short stacking energy: -120.867 Base-Backbone interact. energy: -1.400 local terms energy: -135.581705 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -613.956206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.956206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.389434 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.017 local terms energy: -168.312434 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -582.597877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164465 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -160.040 Base-Backbone interact. energy: -1.180 local terms energy: -151.749606 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -41.596 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -573.407913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803494 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.924 local terms energy: -155.998035 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -561.468444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825852 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.302 local terms energy: -147.211496 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -42.316 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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -548.428858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.414758 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -139.778 Base-Backbone interact. energy: 2.487 local terms energy: -149.765551 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -528.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556292 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.331 local terms energy: -134.535088 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.655 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -506.050225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.050225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429334 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.019 local terms energy: -139.941363 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 4.379 (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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -451.550835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.550835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.311198 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.509 local terms energy: -119.800661 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 7.760 (S_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: 72 Temperature: 1.300000 Total energy: -490.949904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745818 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -132.191 Base-Backbone interact. energy: 1.363 local terms energy: -131.210109 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -437.766436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.766436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.942613 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -121.961 Base-Backbone interact. energy: -2.184 local terms energy: -112.932010 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -607.322702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.414126 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.000 local terms energy: -166.982021 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -577.234319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388448 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.714 local terms energy: -152.001467 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -559.626612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026116 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -151.081 Base-Backbone interact. energy: 2.242 local terms energy: -149.041531 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -561.033292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744390 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -147.879 Base-Backbone interact. energy: 0.163 local terms energy: -150.586123 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -539.101618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.111765 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -148.294 Base-Backbone interact. energy: 0.370 local terms energy: -142.653368 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -505.413029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.413029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.818320 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.975 local terms energy: -139.133762 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -531.894042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479779 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.280 local terms energy: -138.096605 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -497.375115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719076 (E_RNA) where: Base-Base interactions energy: -372.501 where: short stacking energy: -139.901 Base-Backbone interact. energy: 0.042 local terms energy: -133.995311 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -456.358745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965545 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -135.026 Base-Backbone interact. energy: 3.597 local terms energy: -130.473257 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -432.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.525818 (E_RNA) where: Base-Base interactions energy: -320.364 where: short stacking energy: -117.999 Base-Backbone interact. energy: 0.600 local terms energy: -119.761653 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.243888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531454 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.000 local terms energy: -167.154722 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -579.564083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077889 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.020 local terms energy: -152.990498 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -556.631776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.631776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820261 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -154.483 Base-Backbone interact. energy: -1.822 local terms energy: -139.172364 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -537.846096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.846096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082000 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -143.921 Base-Backbone interact. energy: 0.094 local terms energy: -140.706788 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -545.764086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857032 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -143.855 Base-Backbone interact. energy: -2.819 local terms energy: -151.657200 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 3.093 (S_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: 74 Temperature: 1.150000 Total energy: -503.802915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.802915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.337155 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.030 local terms energy: -111.537363 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -497.774762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.782848 (E_RNA) where: Base-Base interactions energy: -365.004 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.061 local terms energy: -140.717392 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 8.008 (S_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: -517.325389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300368 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -145.085 Base-Backbone interact. energy: 1.934 local terms energy: -129.144285 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -468.410535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.410535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.402785 (E_RNA) where: Base-Base interactions energy: -338.717 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.097 local terms energy: -132.589013 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -394.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.937181 (E_RNA) where: Base-Base interactions energy: -298.949 where: short stacking energy: -112.764 Base-Backbone interact. energy: 1.314 local terms energy: -105.301274 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448971 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.011 local terms energy: -171.645291 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.036303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.036303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610520 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -158.722 Base-Backbone interact. energy: -1.043 local terms energy: -154.387496 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -44.429 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -565.954959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284972 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.987 local terms energy: -144.332807 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -42.220 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -549.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473602 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -146.884 Base-Backbone interact. energy: 2.429 local terms energy: -134.884183 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -558.642017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334572 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.966 local terms energy: -149.161238 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -528.228857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.228857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028743 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -143.397 Base-Backbone interact. energy: 2.651 local terms energy: -137.561951 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 1.800 (S_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: 75 Temperature: 1.200000 Total energy: -505.866797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700032 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -132.642 Base-Backbone interact. energy: 0.032 local terms energy: -130.153288 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 3.833 (S_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: 75 Temperature: 1.250000 Total energy: -510.690703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.967683 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.383 local terms energy: -127.293435 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -471.941946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.941946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484715 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -134.674 Base-Backbone interact. energy: 1.180 local terms energy: -112.987648 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -32.906 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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -432.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.175201 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -124.108 Base-Backbone interact. energy: 2.675 local terms energy: -110.353746 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -591.992355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287279 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -156.996 Base-Backbone interact. energy: 1.267 local terms energy: -158.464682 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -43.857 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: 76 Temperature: 0.950000 Total energy: -594.032397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219328 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.002 local terms energy: -159.722259 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -555.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440022 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -140.186 Base-Backbone interact. energy: -1.666 local terms energy: -148.288488 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.453 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -561.687242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.687242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078079 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -152.487 Base-Backbone interact. energy: 3.005 local terms energy: -145.484635 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -553.947539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724476 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.667 local terms energy: -145.775820 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -505.748057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345816 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.436 local terms energy: -138.340214 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -526.146690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.146690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186898 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.167 local terms energy: -135.486815 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -41.264 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -500.544482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586437 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.072 local terms energy: -133.855108 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -442.025916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.913631 (E_RNA) where: Base-Base interactions energy: -339.401 where: short stacking energy: -119.434 Base-Backbone interact. energy: -1.404 local terms energy: -108.107782 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -443.730404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.730404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.509816 (E_RNA) where: Base-Base interactions energy: -327.402 where: short stacking energy: -122.864 Base-Backbone interact. energy: 2.928 local terms energy: -125.036057 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 5.779 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -585.427629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709902 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -162.982 Base-Backbone interact. energy: 2.131 local terms energy: -157.450726 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.491566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660100 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.002 local terms energy: -158.193365 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.808 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: 77 Temperature: 1.000000 Total energy: -556.565180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107426 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -145.897 Base-Backbone interact. energy: -1.582 local terms energy: -152.864390 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -560.715038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.715038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487932 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -147.419 Base-Backbone interact. energy: -1.441 local terms energy: -137.288852 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -38.554 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -555.505770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985274 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -150.383 Base-Backbone interact. energy: 0.092 local terms energy: -139.825231 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -527.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846976 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -143.625 Base-Backbone interact. energy: 1.635 local terms energy: -128.929279 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -502.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.083742 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -145.974 Base-Backbone interact. energy: -1.319 local terms energy: -126.063434 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -504.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.153768 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -142.878 Base-Backbone interact. energy: 1.612 local terms energy: -128.412209 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -446.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.593288 (E_RNA) where: Base-Base interactions energy: -329.834 where: short stacking energy: -126.157 Base-Backbone interact. energy: 0.450 local terms energy: -128.209734 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -474.150960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.150960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.191167 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.095 local terms energy: -128.215552 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.025894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.287533 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.001 local terms energy: -167.657987 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.186 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -584.341383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.341383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851272 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.039 local terms energy: -151.742731 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -563.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379303 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.346 local terms energy: -142.736660 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -557.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271443 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -149.498 Base-Backbone interact. energy: 2.125 local terms energy: -141.771966 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.402 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -537.364597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.364597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863201 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -136.719 Base-Backbone interact. energy: -0.330 local terms energy: -140.332331 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -539.982250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314648 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -144.851 Base-Backbone interact. energy: -1.288 local terms energy: -141.852328 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 2.332 (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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -493.943351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.943351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.573075 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -127.028 Base-Backbone interact. energy: -1.265 local terms energy: -119.848765 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -499.571542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948274 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -145.980 Base-Backbone interact. energy: 3.260 local terms energy: -118.465516 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -470.862446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.862446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.672972 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.593 local terms energy: -112.899082 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -455.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.047994 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -130.107 Base-Backbone interact. energy: 3.633 local terms energy: -117.179790 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. 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: -605.253075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469532 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.000 local terms energy: -169.260086 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -580.177544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146705 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.113 local terms energy: -157.353617 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -564.341262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206882 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -154.273 Base-Backbone interact. energy: 0.464 local terms energy: -146.940635 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -40.705 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -540.584944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490434 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -145.689 Base-Backbone interact. energy: 6.246 local terms energy: -136.407710 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 1.905 (S_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: 79 Temperature: 1.100000 Total energy: -556.784730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.714152 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -158.177 Base-Backbone interact. energy: 1.356 local terms energy: -145.781705 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -39.531 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -538.992475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.787687 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.312 local terms energy: -137.401293 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -39.946 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: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.394744 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -137.110 Base-Backbone interact. energy: 5.650 local terms energy: -132.312608 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -483.068895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.068895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315266 (E_RNA) where: Base-Base interactions energy: -358.772 where: short stacking energy: -123.695 Base-Backbone interact. energy: 0.507 local terms energy: -128.050169 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -511.171351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.656370 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.988 local terms energy: -122.262572 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -430.713502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.713502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.182258 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -114.211 Base-Backbone interact. energy: 0.073 local terms energy: -127.359809 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. 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: -615.353900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.353900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.405528 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -170.886660 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -566.378749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446172 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -155.787 Base-Backbone interact. energy: 1.228 local terms energy: -151.281628 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -40.676 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -557.088501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872149 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.263 local terms energy: -149.821279 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -42.604 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -551.284623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042882 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -148.778 Base-Backbone interact. energy: 1.291 local terms energy: -155.358434 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -40.592 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -553.540018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328382 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.120 local terms energy: -141.874624 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -541.436875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277186 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -151.213 Base-Backbone interact. energy: -1.224 local terms energy: -134.995082 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -40.783 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -490.625103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555657 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.435 local terms energy: -133.153459 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -477.241883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.785761 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -127.607 Base-Backbone interact. energy: 2.426 local terms energy: -119.576992 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -493.852656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.852656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.304738 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -146.184 Base-Backbone interact. energy: 1.023 local terms energy: -124.467444 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -468.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046168 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -132.275 Base-Backbone interact. energy: -1.120 local terms energy: -135.927965 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -606.916472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007018 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.004 local terms energy: -165.676573 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -550.376598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774538 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -149.008 Base-Backbone interact. energy: 0.064 local terms energy: -147.795003 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -564.055092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.055092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056090 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.704 local terms energy: -156.829554 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -554.522532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.522532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.725755 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -151.477 Base-Backbone interact. energy: 2.490 local terms energy: -146.420632 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -39.847 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -548.706724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.706724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.693866 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.704 local terms energy: -145.770429 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.987 (S_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: 81 Temperature: 1.150000 Total energy: -549.385389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.385389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181159 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -143.801 Base-Backbone interact. energy: -1.034 local terms energy: -142.422854 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -464.633107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.633107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906137 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.452 local terms energy: -117.138571 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 8.273 (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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -516.100040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.100040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.409003 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -147.863 Base-Backbone interact. energy: 1.104 local terms energy: -126.431710 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -37.988 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -458.293520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.293520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.866571 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.050 local terms energy: -116.018849 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -450.948651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.948651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.122491 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.069 local terms energy: -120.438208 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -33.483 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -611.572925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.572925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.642235 (E_RNA) where: Base-Base interactions energy: -452.918 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.122 local terms energy: -158.759783 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -565.298855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453548 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -151.982 Base-Backbone interact. energy: 2.680 local terms energy: -154.755544 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -40.636 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -553.615790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.803674 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -155.431 Base-Backbone interact. energy: 0.809 local terms energy: -136.781401 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -553.134001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.134001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434090 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -153.739 Base-Backbone interact. energy: 0.378 local terms energy: -140.436836 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.714 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -536.463917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857864 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.190 local terms energy: -148.084194 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -548.990940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.173016 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.142 local terms energy: -145.111766 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -525.022754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.625010 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.447 local terms energy: -139.138189 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -445.648296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.648296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.303589 (E_RNA) where: Base-Base interactions energy: -327.046 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.244 local terms energy: -124.013663 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 5.655 (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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -449.343518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356216 (E_RNA) where: Base-Base interactions energy: -346.637 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.141 local terms energy: -104.578838 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -437.170648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.170648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.152815 (E_RNA) where: Base-Base interactions energy: -326.866 where: short stacking energy: -120.048 Base-Backbone interact. energy: 1.967 local terms energy: -118.253817 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -607.687764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.864478 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.029 local terms energy: -170.376680 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.619 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -570.699624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394737 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -154.316 Base-Backbone interact. energy: -1.643 local terms energy: -148.645119 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -38.868 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -551.227516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.714666 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -143.590 Base-Backbone interact. energy: -1.176 local terms energy: -142.713083 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -37.160 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -557.165501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571299 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.366 local terms energy: -143.245669 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -42.216 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -549.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843160 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.278 local terms energy: -144.927276 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -39.743 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -536.252073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.252073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687052 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.957 local terms energy: -142.667784 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.557 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -546.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517200 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.454 local terms energy: -143.147452 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -472.455778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.455778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483907 (E_RNA) where: Base-Base interactions energy: -346.863 where: short stacking energy: -126.849 Base-Backbone interact. energy: 0.084 local terms energy: -129.705588 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -448.217179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.217179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873125 (E_RNA) where: Base-Base interactions energy: -334.723 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.935 local terms energy: -120.085380 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. 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: -437.686909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367599 (E_RNA) where: Base-Base interactions energy: -337.111 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.787 local terms energy: -110.469974 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.885235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139591 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.005 local terms energy: -160.676120 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.514 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -566.731825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497335 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.671 local terms energy: -142.583740 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -569.630537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448473 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.841 local terms energy: -143.667917 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -563.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656207 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -150.490 Base-Backbone interact. energy: 0.108 local terms energy: -152.825026 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -42.386 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.560498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474641 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -146.948 Base-Backbone interact. energy: 0.217 local terms energy: -152.911158 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.723 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -526.884317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.884317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333568 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -144.113 Base-Backbone interact. energy: 1.312 local terms energy: -135.894984 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -535.881412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.881412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830236 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -143.208 Base-Backbone interact. energy: 4.232 local terms energy: -149.670571 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -446.762918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.762918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.003565 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -115.683 Base-Backbone interact. energy: 0.040 local terms energy: -135.226353 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -31.307 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -451.465504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.465504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.349999 (E_RNA) where: Base-Base interactions energy: -334.606 where: short stacking energy: -114.301 Base-Backbone interact. energy: 2.940 local terms energy: -127.684514 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 7.884 (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: 84 Temperature: 1.350000 Total energy: -446.179396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.179396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.367955 (E_RNA) where: Base-Base interactions energy: -343.400 where: short stacking energy: -128.783 Base-Backbone interact. energy: -0.190 local terms energy: -111.777773 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 9.189 (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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -598.403573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710100 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.041 local terms energy: -159.894051 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.145 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -579.314192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152179 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.183 local terms energy: -148.128116 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.101 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -565.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104554 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.680 local terms energy: -150.012607 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -40.056 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -566.114656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348788 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -151.240 Base-Backbone interact. energy: 0.646 local terms energy: -157.285428 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.149 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -548.465406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316013 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -139.465 Base-Backbone interact. energy: -1.254 local terms energy: -148.725667 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -527.977147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.977147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.899010 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -144.777 Base-Backbone interact. energy: 1.161 local terms energy: -131.049932 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -521.537137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.537137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.882196 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.675 local terms energy: -137.529873 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -478.590512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.590512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.278554 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.009 local terms energy: -134.370336 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -426.373393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.373393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.138477 (E_RNA) where: Base-Base interactions energy: -315.436 where: short stacking energy: -124.859 Base-Backbone interact. energy: 5.308 local terms energy: -123.010465 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -447.200514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.200514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.516007 (E_RNA) where: Base-Base interactions energy: -331.897 where: short stacking energy: -125.631 Base-Backbone interact. energy: -2.143 local terms energy: -120.475577 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -607.434130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.434130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568413 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.049 local terms energy: -169.458189 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -571.649952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838876 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -155.913 Base-Backbone interact. energy: 1.576 local terms energy: -149.177834 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -43.495 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -554.884099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.884099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978808 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.364 local terms energy: -142.505013 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -555.532347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708862 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.365 local terms energy: -132.047152 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -536.530401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182587 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.470 local terms energy: -123.970097 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -535.291323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059390 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.315 local terms energy: -140.544102 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -516.871779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.871779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.094411 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -144.617 Base-Backbone interact. energy: 3.478 local terms energy: -135.269708 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -462.703446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.703446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.521735 (E_RNA) where: Base-Base interactions energy: -337.750 where: short stacking energy: -126.079 Base-Backbone interact. energy: 0.503 local terms energy: -130.274881 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -466.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.976718 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -133.225 Base-Backbone interact. energy: -1.268 local terms energy: -118.784022 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -412.927615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.927615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.039100 (E_RNA) where: Base-Base interactions energy: -313.905 where: short stacking energy: -111.194 Base-Backbone interact. energy: 1.255 local terms energy: -106.389531 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 6.111 (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: 87 Temperature: 0.900000 Total energy: -606.661850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833143 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.044 local terms energy: -167.194476 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.117 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -562.614755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883926 (E_RNA) where: Base-Base interactions energy: -416.093 where: short stacking energy: -152.522 Base-Backbone interact. energy: 0.522 local terms energy: -148.312184 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -39.689 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -558.665655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347572 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.184 local terms energy: -148.900240 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -40.139 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -546.944622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.944622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531183 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -145.719 Base-Backbone interact. energy: -1.416 local terms energy: -145.419985 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -39.862 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -551.140917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361674 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -152.753 Base-Backbone interact. energy: 0.191 local terms energy: -145.751229 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.526 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -530.007817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.007817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263341 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -140.739 Base-Backbone interact. energy: 1.891 local terms energy: -137.673126 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -36.849 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -528.592441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.084647 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.616 local terms energy: -138.114422 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -464.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.253240 (E_RNA) where: Base-Base interactions energy: -343.821 where: short stacking energy: -137.294 Base-Backbone interact. energy: -1.024 local terms energy: -132.408100 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -464.286660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.286660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421463 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -138.148 Base-Backbone interact. energy: 3.505 local terms energy: -104.579370 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -413.533082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.533082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.439323 (E_RNA) where: Base-Base interactions energy: -325.521 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.364 local terms energy: -93.554411 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -608.824798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.340366 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.009 local terms energy: -160.395274 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -573.558825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835106 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -155.107 Base-Backbone interact. energy: -1.693 local terms energy: -146.247276 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -567.488950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.653123 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -152.332 Base-Backbone interact. energy: 0.714 local terms energy: -146.806944 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -547.149015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485464 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.317 local terms energy: -143.513687 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -540.465161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.135896 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -149.662 Base-Backbone interact. energy: 1.857 local terms energy: -140.076453 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -520.146868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.146868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.663319 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -136.361 Base-Backbone interact. energy: 1.118 local terms energy: -129.216742 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -471.932729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.932729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.378231 (E_RNA) where: Base-Base interactions energy: -352.937 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.230 local terms energy: -125.211057 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -527.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.869769 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -136.667 Base-Backbone interact. energy: -1.672 local terms energy: -138.375306 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -434.994997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.994997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.691279 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -119.667 Base-Backbone interact. energy: 1.350 local terms energy: -119.058313 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -439.950837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.950837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.389183 (E_RNA) where: Base-Base interactions energy: -337.901 where: short stacking energy: -122.055 Base-Backbone interact. energy: 3.968 local terms energy: -109.455641 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -607.111071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.513467 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.028 local terms energy: -166.070563 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -568.558495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428963 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -154.331 Base-Backbone interact. energy: -2.565 local terms energy: -144.182637 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -39.607 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -555.961907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510422 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -149.731 Base-Backbone interact. energy: 4.021 local terms energy: -137.957568 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -567.620322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711550 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.173 local terms energy: -143.539943 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -41.729 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -535.780937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.780937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.079925 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.789 local terms energy: -135.456149 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.543 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -516.696353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.696353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.721934 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.052 local terms energy: -125.968610 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -471.397122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675130 (E_RNA) where: Base-Base interactions energy: -357.544 where: short stacking energy: -139.335 Base-Backbone interact. energy: 0.622 local terms energy: -122.753633 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 8.278 (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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -512.246237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.664195 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -149.997 Base-Backbone interact. energy: 0.196 local terms energy: -119.101620 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -436.955074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.602083 (E_RNA) where: Base-Base interactions energy: -338.337 where: short stacking energy: -123.854 Base-Backbone interact. energy: 0.943 local terms energy: -109.208109 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -438.023269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.023269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.413742 (E_RNA) where: Base-Base interactions energy: -320.161 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.331 local terms energy: -123.921986 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.827296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907133 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.003 local terms energy: -163.858035 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -561.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.871694 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.786 local terms energy: -144.031822 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -40.498 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -568.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801728 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -147.455 Base-Backbone interact. energy: 0.749 local terms energy: -150.952508 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -562.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.893110 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -154.150 Base-Backbone interact. energy: 0.557 local terms energy: -146.559799 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -42.807 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: 90 Temperature: 1.100000 Total energy: -540.349265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011750 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -145.666 Base-Backbone interact. energy: -1.072 local terms energy: -130.762705 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -527.731369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173981 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.739 local terms energy: -130.198135 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 1.443 (S_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: 90 Temperature: 1.200000 Total energy: -522.797120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986261 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.604 local terms energy: -134.465403 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -458.180425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.180425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.774826 (E_RNA) where: Base-Base interactions energy: -344.692 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.122 local terms energy: -122.960389 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 9.594 (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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -422.363078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.363078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.517749 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -112.987 Base-Backbone interact. energy: 1.967 local terms energy: -117.322367 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 6.155 (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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -447.099696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.099696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.566341 (E_RNA) where: Base-Base interactions energy: -327.693 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.099 local terms energy: -123.774620 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -610.532637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610839 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.639 local terms energy: -165.460113 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -572.103038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337041 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.134 local terms energy: -145.386382 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -567.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616349 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.911 local terms energy: -152.706205 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -554.752652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017564 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -141.629 Base-Backbone interact. energy: -0.805 local terms energy: -143.221327 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -549.043295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.642975 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -148.647 Base-Backbone interact. energy: 5.153 local terms energy: -144.808187 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -39.125 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -530.333292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.948848 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.445 local terms energy: -134.469117 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -529.409393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.448084 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -146.599 Base-Backbone interact. energy: 1.399 local terms energy: -144.482958 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -460.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.702081 (E_RNA) where: Base-Base interactions energy: -338.078 where: short stacking energy: -125.290 Base-Backbone interact. energy: 1.340 local terms energy: -130.963884 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -430.605589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.605589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.810288 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -118.756 Base-Backbone interact. energy: 3.350 local terms energy: -100.352865 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 3.205 (S_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: 91 Temperature: 1.350000 Total energy: -422.465579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.465579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.113809 (E_RNA) where: Base-Base interactions energy: -322.775 where: short stacking energy: -127.004 Base-Backbone interact. energy: 2.241 local terms energy: -108.579533 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.293370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446885 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.002 local terms energy: -159.826040 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -567.397602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682622 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.119 local terms energy: -148.672042 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -40.683 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.280325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521783 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.661 local terms energy: -144.817044 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -41.479 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -554.475601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.475601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875880 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.809 local terms energy: -137.380847 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.561 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -546.927809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205349 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.441 local terms energy: -136.238167 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.563055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.563055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947784 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -146.459 Base-Backbone interact. energy: 1.425 local terms energy: -143.252456 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 1.385 (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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -528.999656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.999656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.398822 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.219 local terms energy: -122.304822 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -39.103 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -459.434976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.434976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.355376 (E_RNA) where: Base-Base interactions energy: -355.940 where: short stacking energy: -136.314 Base-Backbone interact. energy: -3.012 local terms energy: -113.403447 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 12.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -419.952586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.952586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091180 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -103.938 Base-Backbone interact. energy: 7.185 local terms energy: -125.537342 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -434.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.935220 (E_RNA) where: Base-Base interactions energy: -312.991 where: short stacking energy: -112.355 Base-Backbone interact. energy: 5.821 local terms energy: -129.764788 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.413236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.786212 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.002 local terms energy: -170.813164 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -575.398855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012637 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.032 local terms energy: -154.704965 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -561.099950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876445 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -150.275 Base-Backbone interact. energy: 0.920 local terms energy: -155.216341 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -41.055 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -561.103953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599196 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.080 local terms energy: -147.930368 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -40.185 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: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -549.272956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.272956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256067 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.820 local terms energy: -142.065799 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -543.727395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522608 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -142.486 Base-Backbone interact. energy: -1.359 local terms energy: -143.721291 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -38.872 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -534.365080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019242 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -143.042 Base-Backbone interact. energy: 0.309 local terms energy: -132.132135 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -462.111082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.111082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.161348 (E_RNA) where: Base-Base interactions energy: -353.785 where: short stacking energy: -133.608 Base-Backbone interact. energy: -1.634 local terms energy: -118.742567 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -430.834724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.834724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924919 (E_RNA) where: Base-Base interactions energy: -307.177 where: short stacking energy: -107.844 Base-Backbone interact. energy: 1.199 local terms energy: -128.191093 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -444.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.005864 (E_RNA) where: Base-Base interactions energy: -328.949 where: short stacking energy: -125.612 Base-Backbone interact. energy: -1.411 local terms energy: -117.645850 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 3.511 (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: 94 Temperature: 0.900000 Total energy: -607.314935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.314935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.450861 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.124 local terms energy: -155.436225 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.039 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -575.178455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659430 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -156.308 Base-Backbone interact. energy: 0.269 local terms energy: -147.397179 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -38.483 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -561.642729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181597 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.598 local terms energy: -144.372741 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.466673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675904 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -154.167 Base-Backbone interact. energy: -1.259 local terms energy: -146.552051 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.479 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -539.849677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.849677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524703 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -142.854 Base-Backbone interact. energy: 1.520 local terms energy: -144.086154 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -541.635855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806460 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -143.836 Base-Backbone interact. energy: 3.737 local terms energy: -150.917264 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -41.041 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -533.841283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948916 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.967 local terms energy: -132.549520 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -463.251818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.251818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.027220 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.981 local terms energy: -131.041180 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -463.832076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.832076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.271365 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -125.872 Base-Backbone interact. energy: 2.261 local terms energy: -122.209071 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -400.516861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640595 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.695 local terms energy: -100.829142 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 10.124 (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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -603.192790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523405 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.002 local terms energy: -166.922182 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -571.043043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566862 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.358 local terms energy: -156.599617 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -568.774686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181344 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -151.342 Base-Backbone interact. energy: 5.250 local terms energy: -152.888287 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -557.946319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.946319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.287828 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -148.646 Base-Backbone interact. energy: 0.584 local terms energy: -150.458713 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.742 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -543.733196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608622 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.540 local terms energy: -144.905709 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -547.042495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568249 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -142.696 Base-Backbone interact. energy: 0.237 local terms energy: -153.298157 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -42.733 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -536.803965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453547 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -146.548 Base-Backbone interact. energy: 0.688 local terms energy: -128.028818 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -38.828 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -458.135512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.135512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338909 (E_RNA) where: Base-Base interactions energy: -335.271 where: short stacking energy: -128.496 Base-Backbone interact. energy: 0.994 local terms energy: -129.061597 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -452.922213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.922213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247324 (E_RNA) where: Base-Base interactions energy: -340.349 where: short stacking energy: -126.350 Base-Backbone interact. energy: -2.032 local terms energy: -122.866180 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -367.487807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.487807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.249079 (E_RNA) where: Base-Base interactions energy: -288.010 where: short stacking energy: -97.361 Base-Backbone interact. energy: 1.857 local terms energy: -97.096110 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 15.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -604.632551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.632551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826337 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.002 local terms energy: -169.367969 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -566.987284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382052 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.343 local terms energy: -145.794800 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -39.645 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -575.850506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.850506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584927 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -149.645 Base-Backbone interact. energy: 0.870 local terms energy: -152.023172 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -38.619 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -571.152471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.152471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357205 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.719 local terms energy: -148.899690 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -549.358062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441289 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -154.480 Base-Backbone interact. energy: 0.860 local terms energy: -149.840250 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -526.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.912871 (E_RNA) where: Base-Base interactions energy: -387.248 where: short stacking energy: -141.205 Base-Backbone interact. energy: 1.414 local terms energy: -142.079036 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -510.513140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.513140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457917 (E_RNA) where: Base-Base interactions energy: -383.458 where: short stacking energy: -138.482 Base-Backbone interact. energy: -2.044 local terms energy: -128.955702 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -467.893932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.253804 (E_RNA) where: Base-Base interactions energy: -343.257 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.212 local terms energy: -125.784649 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -28.636 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -463.278124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032853 (E_RNA) where: Base-Base interactions energy: -344.097 where: short stacking energy: -118.385 Base-Backbone interact. energy: -1.885 local terms energy: -122.050564 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -389.608183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.696134 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -96.282 Base-Backbone interact. energy: 1.464 local terms energy: -113.646061 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -612.055033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.055033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.154212 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.162 local terms energy: -168.472780 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -561.554360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164979 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -143.791 Base-Backbone interact. energy: -1.131 local terms energy: -146.661044 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -563.965146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563778 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -143.477 Base-Backbone interact. energy: 0.115 local terms energy: -161.585604 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.639 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -573.337184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337820 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -150.708 Base-Backbone interact. energy: -1.708 local terms energy: -150.706302 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -547.551611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.994959 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.719 local terms energy: -153.026372 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.832 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -543.771471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.771471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386652 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.449 local terms energy: -147.075611 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -37.566 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -511.812127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.812127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373888 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.215 local terms energy: -138.564949 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.682 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -462.039766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.416781 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.178 local terms energy: -124.091250 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -452.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649372 (E_RNA) where: Base-Base interactions energy: -335.321 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.448 local terms energy: -124.880394 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -368.747425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.747425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.608728 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -104.274 Base-Backbone interact. energy: 0.418 local terms energy: -103.242695 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -616.662371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.662371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.921152 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.122 local terms energy: -172.754087 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -576.099890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629161 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -158.678 Base-Backbone interact. energy: -1.757 local terms energy: -161.246299 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -44.259 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -564.568050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801648 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -155.385 Base-Backbone interact. energy: 2.156 local terms energy: -147.467240 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -41.264 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.504916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705772 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -154.619 Base-Backbone interact. energy: 0.163 local terms energy: -133.858617 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -543.699291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467772 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -145.274 Base-Backbone interact. energy: 0.560 local terms energy: -136.385126 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -538.759984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.759984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319958 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.227 local terms energy: -137.533796 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -508.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164683 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -133.715 Base-Backbone interact. energy: 1.777 local terms energy: -132.160711 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -442.477625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.477625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543393 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -123.110 Base-Backbone interact. energy: 0.109 local terms energy: -123.659254 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -458.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813328 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.595 local terms energy: -123.675286 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -414.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.068486 (E_RNA) where: Base-Base interactions energy: -310.998 where: short stacking energy: -114.026 Base-Backbone interact. energy: -1.335 local terms energy: -109.934687 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.891457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.935952 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.703972 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.892 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -566.172468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759023 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.523 local terms energy: -147.984653 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -42.773 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -565.709291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373673 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -157.236 Base-Backbone interact. energy: 0.700 local terms energy: -144.664263 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -554.166658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470203 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.844 local terms energy: -138.262920 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.482 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -558.253690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411966 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -150.892 Base-Backbone interact. energy: 0.355 local terms energy: -143.062039 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -555.724857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151016 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.209 local terms energy: -141.650395 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -520.573337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.573337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976484 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -134.667 Base-Backbone interact. energy: -1.155 local terms energy: -141.222673 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -455.523145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.523145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.579559 (E_RNA) where: Base-Base interactions energy: -336.943 where: short stacking energy: -125.979 Base-Backbone interact. energy: 2.429 local terms energy: -127.065341 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -440.948564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.948564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.505234 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -115.170 Base-Backbone interact. energy: 2.551 local terms energy: -111.659181 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -389.198611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.198611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.961136 (E_RNA) where: Base-Base interactions energy: -299.065 where: short stacking energy: -104.744 Base-Backbone interact. energy: -0.656 local terms energy: -95.332220 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -580.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594783 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -157.843 Base-Backbone interact. energy: 1.331 local terms energy: -153.441268 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -600.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740341 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.280 local terms energy: -158.766209 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -560.985188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.985188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632070 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -147.305 Base-Backbone interact. energy: 0.252 local terms energy: -147.211913 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.171 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -551.209197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851008 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -156.938 Base-Backbone interact. energy: -1.052 local terms energy: -139.330214 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -41.259 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -547.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266256 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -140.645 Base-Backbone interact. energy: 2.028 local terms energy: -146.911884 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -38.630 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -536.818193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.818193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152836 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -145.809 Base-Backbone interact. energy: 1.734 local terms energy: -141.828996 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -510.117070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.634503 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -136.456 Base-Backbone interact. energy: 0.258 local terms energy: -133.852431 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -457.611122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.611122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.541830 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.996 local terms energy: -129.223856 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -412.849055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.849055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018871 (E_RNA) where: Base-Base interactions energy: -303.133 where: short stacking energy: -112.305 Base-Backbone interact. energy: 0.034 local terms energy: -118.034880 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -419.629039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.848307 (E_RNA) where: Base-Base interactions energy: -319.968 where: short stacking energy: -114.852 Base-Backbone interact. energy: 1.052 local terms energy: -109.931646 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 9.219 (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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -581.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068283 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -157.869 Base-Backbone interact. energy: -1.151 local terms energy: -147.848643 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -611.099297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.099297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.260606 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.001 local terms energy: -171.377515 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -558.997347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022899 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -149.306 Base-Backbone interact. energy: 0.208 local terms energy: -142.440425 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -558.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829135 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.931 local terms energy: -140.460616 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -560.419180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426688 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.701 local terms energy: -148.461579 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -518.963615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.963615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960136 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -139.426 Base-Backbone interact. energy: 1.232 local terms energy: -127.051913 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -39.446 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -518.663733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.663733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875658 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.087 local terms energy: -145.622392 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -480.865048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352674 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.714 local terms energy: -116.920883 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -405.836695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.836695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.804744 (E_RNA) where: Base-Base interactions energy: -292.297 where: short stacking energy: -113.953 Base-Backbone interact. energy: 4.021 local terms energy: -123.528717 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -418.443924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.443924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.231727 (E_RNA) where: Base-Base interactions energy: -324.095 where: short stacking energy: -112.607 Base-Backbone interact. energy: 4.394 local terms energy: -105.530514 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -605.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331331 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.042 local terms energy: -169.273915 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -572.016746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596268 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -154.942 Base-Backbone interact. energy: 1.094 local terms energy: -150.633556 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -41.694 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -559.671096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.603990 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -150.841 Base-Backbone interact. energy: 0.375 local terms energy: -152.600256 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -553.613578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.613578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024765 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.344 local terms energy: -138.969155 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.558 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -546.065471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.559778 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.831 local terms energy: -132.205372 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -525.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558868 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.181 local terms energy: -140.886377 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -481.222447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.943401 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.905 local terms energy: -133.064885 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 10.721 (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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -504.666969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.666969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121288 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.371 local terms energy: -140.807804 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -34.003 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -432.442770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.442770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.524710 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.098 local terms energy: -122.457698 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -385.776885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.776885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.611433 (E_RNA) where: Base-Base interactions energy: -283.833 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.416 local terms energy: -107.362314 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -604.352074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.499231 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.004 local terms energy: -165.627525 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -571.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840523 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -155.100 Base-Backbone interact. energy: 0.094 local terms energy: -144.054675 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -562.575780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204302 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.173 local terms energy: -144.391506 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -39.997 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -553.065171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556462 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -155.241 Base-Backbone interact. energy: 1.853 local terms energy: -137.338898 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -531.526311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.813801 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.254 local terms energy: -128.079344 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -37.961 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -485.892744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700325 (E_RNA) where: Base-Base interactions energy: -357.941 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.609 local terms energy: -133.150302 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -532.157419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874494 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -141.840 Base-Backbone interact. energy: 2.294 local terms energy: -126.024108 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -514.173047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390274 (E_RNA) where: Base-Base interactions energy: -384.396 where: short stacking energy: -137.445 Base-Backbone interact. energy: -1.738 local terms energy: -130.256988 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.718 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -443.695156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.695156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.458224 (E_RNA) where: Base-Base interactions energy: -334.036 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.091 local terms energy: -112.331178 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -384.346419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.346419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.922057 (E_RNA) where: Base-Base interactions energy: -287.761 where: short stacking energy: -112.295 Base-Backbone interact. energy: -1.441 local terms energy: -107.720604 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 12.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -605.233761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538533 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.004 local terms energy: -172.623406 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -575.495763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802896 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.250 local terms energy: -150.638645 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -569.972874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820730 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.078 local terms energy: -160.348252 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -43.045 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -564.736201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177186 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -149.566 Base-Backbone interact. energy: -1.345 local terms energy: -151.026258 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -40.946 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -548.723345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.389474 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.241 local terms energy: -152.836550 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -40.272 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -498.030318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007225 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.897 local terms energy: -135.237777 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 5.977 (S_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: -520.213448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.129294 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.278 local terms energy: -142.514719 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -525.645903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.645903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474577 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.926 local terms energy: -132.974470 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -436.641601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.641601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.382048 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -112.501 Base-Backbone interact. energy: 0.013 local terms energy: -110.950569 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -372.652379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.652379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.321001 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -99.532 Base-Backbone interact. energy: -1.644 local terms energy: -112.542959 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -604.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892351 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.012 local terms energy: -166.374458 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.144 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -578.351488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632644 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -160.072 Base-Backbone interact. energy: 1.102 local terms energy: -155.663824 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -40.089 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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -566.734175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.734175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833772 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.432 local terms energy: -147.960670 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -41.602 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.233046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879919 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.787 local terms energy: -156.441655 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -550.508206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990912 (E_RNA) where: Base-Base interactions energy: -405.088 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.796 local terms energy: -145.106381 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -41.540 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: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -540.893743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137683 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.326 local terms energy: -133.529412 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -489.763052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.763052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.773018 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -135.705 Base-Backbone interact. energy: -1.538 local terms energy: -140.342490 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -521.031181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.731892 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -146.843 Base-Backbone interact. energy: 1.336 local terms energy: -132.714810 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -427.450938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.450938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.687955 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -116.064 Base-Backbone interact. energy: 0.013 local terms energy: -105.962055 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -371.559654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.559654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991031 (E_RNA) where: Base-Base interactions energy: -286.627 where: short stacking energy: -105.732 Base-Backbone interact. energy: 1.838 local terms energy: -98.290622 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -616.321066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.321066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.516562 (E_RNA) where: Base-Base interactions energy: -445.551 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.010 local terms energy: -171.100242 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -574.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926985 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.992 local terms energy: -157.660632 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -42.011 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -559.477004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616429 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -153.885 Base-Backbone interact. energy: 0.599 local terms energy: -144.558772 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -551.594399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038672 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.569 local terms energy: -140.749257 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -558.980836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079831 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -150.864 Base-Backbone interact. energy: -1.144 local terms energy: -146.702190 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.567233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.567233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015166 (E_RNA) where: Base-Base interactions energy: -385.824 where: short stacking energy: -138.654 Base-Backbone interact. energy: -1.306 local terms energy: -142.885304 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -546.624092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724779 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -146.381 Base-Backbone interact. energy: 1.115 local terms energy: -141.034830 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -40.073 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -480.972276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.972276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.335524 (E_RNA) where: Base-Base interactions energy: -367.768 where: short stacking energy: -142.569 Base-Backbone interact. energy: 1.955 local terms energy: -124.522973 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -427.801928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.801928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.184881 (E_RNA) where: Base-Base interactions energy: -305.432 where: short stacking energy: -119.866 Base-Backbone interact. energy: 1.557 local terms energy: -129.309622 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -389.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.403411 (E_RNA) where: Base-Base interactions energy: -282.365 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.274 local terms energy: -116.170433 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -601.057711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196895 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.129 local terms energy: -157.891107 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -565.727512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348977 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.247 local terms energy: -146.072144 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -43.104 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -567.596417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971290 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -165.436 Base-Backbone interact. energy: 4.786 local terms energy: -154.589516 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -561.247177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494658 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -148.039 Base-Backbone interact. energy: -1.406 local terms energy: -148.186428 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -550.856511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112486 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -149.692 Base-Backbone interact. energy: 1.201 local terms energy: -143.084159 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119908 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -143.088 Base-Backbone interact. energy: -2.303 local terms energy: -137.278104 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -532.614509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.355091 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -149.743 Base-Backbone interact. energy: 1.328 local terms energy: -126.984685 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -492.190241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.337492 (E_RNA) where: Base-Base interactions energy: -361.515 where: short stacking energy: -140.752 Base-Backbone interact. energy: -1.531 local terms energy: -135.292406 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 6.147 (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: 107 Temperature: 1.300000 Total energy: -448.854903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.854903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222821 (E_RNA) where: Base-Base interactions energy: -337.988 where: short stacking energy: -118.006 Base-Backbone interact. energy: 0.914 local terms energy: -117.149286 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -373.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597538 (E_RNA) where: Base-Base interactions energy: -284.539 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.119 local terms energy: -108.267445 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -583.204465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245215 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.282 local terms energy: -153.567223 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -598.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491894 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.061 local terms energy: -166.208236 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -568.140012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949729 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -160.187 Base-Backbone interact. energy: 0.564 local terms energy: -149.687919 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -555.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018102 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -151.394 Base-Backbone interact. energy: 0.094 local terms energy: -143.425161 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.236 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -555.622025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.956822 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.206 local terms energy: -152.029139 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -545.305618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908117 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -146.237 Base-Backbone interact. energy: 1.093 local terms energy: -137.011123 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -494.273406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278984 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.833 local terms energy: -128.114822 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.006 (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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -529.989437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866012 (E_RNA) where: Base-Base interactions energy: -396.181 where: short stacking energy: -143.654 Base-Backbone interact. energy: 0.712 local terms energy: -135.397024 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -441.116374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.116374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.042641 (E_RNA) where: Base-Base interactions energy: -338.885 where: short stacking energy: -120.026 Base-Backbone interact. energy: 1.577 local terms energy: -108.734245 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -364.358523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.358523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.849692 (E_RNA) where: Base-Base interactions energy: -280.557 where: short stacking energy: -99.038 Base-Backbone interact. energy: 1.968 local terms energy: -103.595517 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -582.050816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895399 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -155.568 Base-Backbone interact. energy: 0.149 local terms energy: -153.678549 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -560.467519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.467519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765416 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.529 local terms energy: -146.029688 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -592.851825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183032 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.009 local terms energy: -153.681422 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.991 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: 109 Temperature: 1.050000 Total energy: -555.352768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881248 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -148.975 Base-Backbone interact. energy: -1.261 local terms energy: -148.868885 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -553.453975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787980 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.924 local terms energy: -146.863534 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -544.244737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.244737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666308 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.129 local terms energy: -132.630311 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -497.547686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.547686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933563 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -136.143 Base-Backbone interact. energy: -2.224 local terms energy: -132.663134 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 5.386 (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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -512.135138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457336 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.540 local terms energy: -131.366878 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -426.336990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.336990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.888439 (E_RNA) where: Base-Base interactions energy: -329.747 where: short stacking energy: -120.137 Base-Backbone interact. energy: 3.806 local terms energy: -110.948321 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 10.551 (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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -390.286292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.482707 (E_RNA) where: Base-Base interactions energy: -287.961 where: short stacking energy: -104.750 Base-Backbone interact. energy: 0.741 local terms energy: -109.987848 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -573.681094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.681094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108828 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -157.217 Base-Backbone interact. energy: 0.572 local terms energy: -145.725383 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -579.437140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084434 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -161.137 Base-Backbone interact. energy: 2.494 local terms energy: -149.743693 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -39.631 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -590.588053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780868 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.025 local terms energy: -154.487741 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.290 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -556.239663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407689 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.436 local terms energy: -150.067590 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -554.554377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731616 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.532 local terms energy: -134.762664 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -40.864 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -538.122558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.122558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591650 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -148.383 Base-Backbone interact. energy: 0.212 local terms energy: -134.649044 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.437 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -498.594562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640596 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.384 local terms energy: -135.262708 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -516.155857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.155857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086130 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -143.003 Base-Backbone interact. energy: 3.766 local terms energy: -139.353170 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -394.844303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.844303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.588854 (E_RNA) where: Base-Base interactions energy: -295.224 where: short stacking energy: -103.058 Base-Backbone interact. energy: 2.267 local terms energy: -110.194090 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -426.199756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.199756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.047937 (E_RNA) where: Base-Base interactions energy: -317.673 where: short stacking energy: -121.050 Base-Backbone interact. energy: 0.411 local terms energy: -120.785635 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 11.848 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -585.302994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107531 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -156.525 Base-Backbone interact. energy: 1.494 local terms energy: -159.084994 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -40.399 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.803957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939183 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.019 local terms energy: -162.902724 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -569.834494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789969 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.031 local terms energy: -151.628528 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -565.049183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.262536 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -154.087 Base-Backbone interact. energy: 1.512 local terms energy: -145.735784 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -540.940553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.422083 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -148.163 Base-Backbone interact. energy: -1.340 local terms energy: -127.348008 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.878 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -539.071907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547096 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -152.158 Base-Backbone interact. energy: 3.472 local terms energy: -123.416618 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -503.828925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600416 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -140.829 Base-Backbone interact. energy: 1.828 local terms energy: -132.928509 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -518.709399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.709399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.115346 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -139.351 Base-Backbone interact. energy: 0.269 local terms energy: -130.414501 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -422.407276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.407276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.963917 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -111.423 Base-Backbone interact. energy: -1.406 local terms energy: -110.596233 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -444.319282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.166123 (E_RNA) where: Base-Base interactions energy: -342.660 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.425 local terms energy: -109.564661 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -610.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.258714 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.002 local terms energy: -169.962283 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -566.993985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504734 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -149.396 Base-Backbone interact. energy: 1.630 local terms energy: -151.495653 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -42.201 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -566.729630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333875 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -152.940 Base-Backbone interact. energy: 1.307 local terms energy: -150.760327 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.102758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818101 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -152.491 Base-Backbone interact. energy: 2.493 local terms energy: -134.311287 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -548.538147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189963 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.333 local terms energy: -138.278297 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -535.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487763 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -139.003 Base-Backbone interact. energy: -2.706 local terms energy: -142.644616 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -535.012776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.744254 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -152.298 Base-Backbone interact. energy: 1.978 local terms energy: -132.201148 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.629 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -480.712040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.712040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.740074 (E_RNA) where: Base-Base interactions energy: -358.512 where: short stacking energy: -135.786 Base-Backbone interact. energy: -1.421 local terms energy: -126.072096 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -452.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374628 (E_RNA) where: Base-Base interactions energy: -341.482 where: short stacking energy: -128.008 Base-Backbone interact. energy: 4.655 local terms energy: -123.720113 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -406.141088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.141088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.388334 (E_RNA) where: Base-Base interactions energy: -316.373 where: short stacking energy: -109.104 Base-Backbone interact. energy: 0.394 local terms energy: -96.410026 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.999752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.999752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181187 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -167.456 Base-Backbone interact. energy: 0.801 local terms energy: -166.483985 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.049 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -561.106186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083526 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.047 local terms energy: -144.653704 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -558.603828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381964 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -152.912 Base-Backbone interact. energy: 2.196 local terms energy: -142.045395 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -562.005811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.005811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818993 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -152.618 Base-Backbone interact. energy: 4.188 local terms energy: -148.386995 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -38.065 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -549.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200737 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -151.126 Base-Backbone interact. energy: 3.137 local terms energy: -148.376862 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -555.135621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812245 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.178 local terms energy: -145.864205 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -40.544 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -527.290285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.290285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614488 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -146.287 Base-Backbone interact. energy: 1.799 local terms energy: -134.850652 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -437.081171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.081171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338130 (E_RNA) where: Base-Base interactions energy: -339.528 where: short stacking energy: -118.639 Base-Backbone interact. energy: 4.702 local terms energy: -105.511753 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -504.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.586237 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.611 local terms energy: -140.988403 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -411.956853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.956853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.688609 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.470 local terms energy: -113.430273 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -609.931318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.931318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.097523 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -167.899382 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -567.764941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024291 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.130 local terms energy: -152.476742 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -40.828 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -562.942479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.402606 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -153.005 Base-Backbone interact. energy: 0.923 local terms energy: -145.348086 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -560.704269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692251 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.762 local terms energy: -153.843988 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.680 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -553.923570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976602 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -153.607 Base-Backbone interact. energy: 2.586 local terms energy: -140.882734 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -38.332 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -549.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602066 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.087 local terms energy: -145.765355 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -542.749996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302529 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -152.501 Base-Backbone interact. energy: 2.434 local terms energy: -151.020166 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -440.609690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.609690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062919 (E_RNA) where: Base-Base interactions energy: -327.412 where: short stacking energy: -118.969 Base-Backbone interact. energy: 4.255 local terms energy: -120.905348 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -27.784 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -470.935506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.866904 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -134.366 Base-Backbone interact. energy: -1.418 local terms energy: -116.047273 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -403.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.984185 (E_RNA) where: Base-Base interactions energy: -294.651 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.393 local terms energy: -118.941049 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216970 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.003 local terms energy: -169.761143 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -52.181 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -568.691610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144477 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.084 local terms energy: -147.243712 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.895 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -556.091398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.091398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250318 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.076 local terms energy: -142.577843 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -38.605 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -560.979135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991727 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.327 local terms energy: -141.881812 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -533.186571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943365 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -141.026 Base-Backbone interact. energy: 0.634 local terms energy: -137.387131 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -39.417 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620163 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -144.064 Base-Backbone interact. energy: 2.195 local terms energy: -136.613308 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.102 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -528.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.606152 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -144.353 Base-Backbone interact. energy: 1.734 local terms energy: -141.276913 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.183 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -439.804850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.804850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.646745 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -116.550 Base-Backbone interact. energy: 3.124 local terms energy: -126.598252 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -466.957018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896785 (E_RNA) where: Base-Base interactions energy: -348.174 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.879 local terms energy: -123.843513 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -404.777238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.777238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.094809 (E_RNA) where: Base-Base interactions energy: -294.527 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.409 local terms energy: -119.451604 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -605.727825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.727825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024346 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.000 local terms energy: -166.404805 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -580.502279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174416 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -156.054 Base-Backbone interact. energy: 0.883 local terms energy: -146.711037 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -568.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254802 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -154.884 Base-Backbone interact. energy: 0.561 local terms energy: -145.865833 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -546.219617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.219617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913093 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.561 local terms energy: -148.861223 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -538.486688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981809 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -147.748 Base-Backbone interact. energy: 1.301 local terms energy: -136.777510 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -526.195948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.359621 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.714 local terms energy: -149.323851 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.168159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.466724 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.317 local terms energy: -124.851031 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.299 (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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -423.095088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.060046 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -124.562 Base-Backbone interact. energy: -1.044 local terms energy: -112.586389 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -474.294919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.294919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.800455 (E_RNA) where: Base-Base interactions energy: -366.467 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.724 local terms energy: -115.017225 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -398.483470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.483470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534240 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -106.742 Base-Backbone interact. energy: 2.804 local terms energy: -94.985259 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -610.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734265 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.000 local terms energy: -162.219260 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.454 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -573.519782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804690 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.692 local terms energy: -157.726153 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -42.199 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -564.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519587 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.418 local terms energy: -145.054732 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -40.117 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -548.667879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.667879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473435 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.798 local terms energy: -129.851663 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -549.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701836 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -153.288 Base-Backbone interact. energy: 1.073 local terms energy: -148.613192 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 4.971 (S_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: 117 Temperature: 1.150000 Total energy: -541.898648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.898648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071688 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.532 local terms energy: -138.470302 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -38.985 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -528.546669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.546669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590927 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -148.022 Base-Backbone interact. energy: -1.232 local terms energy: -127.750128 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -467.002400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099453 (E_RNA) where: Base-Base interactions energy: -342.597 where: short stacking energy: -123.529 Base-Backbone interact. energy: 1.764 local terms energy: -131.952564 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -404.122359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.122359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.030677 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -109.382 Base-Backbone interact. energy: -1.750 local terms energy: -99.875246 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 14.908 (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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -390.744360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.814976 (E_RNA) where: Base-Base interactions energy: -302.284 where: short stacking energy: -105.634 Base-Backbone interact. energy: 1.822 local terms energy: -101.353493 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -607.489664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.489664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704732 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.321 local terms energy: -170.982147 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -576.904023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274052 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -153.030 Base-Backbone interact. energy: 0.042 local terms energy: -149.105803 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -570.564857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930199 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -147.175 Base-Backbone interact. energy: 0.867 local terms energy: -149.160221 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -564.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674748 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.553 local terms energy: -148.199901 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.800 (S_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: 118 Temperature: 1.100000 Total energy: -538.090393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.464340 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -148.019 Base-Backbone interact. energy: -1.430 local terms energy: -147.817984 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -541.972675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.899584 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -144.978 Base-Backbone interact. energy: -1.987 local terms energy: -142.692635 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -525.570155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974091 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.515 local terms energy: -140.564919 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -464.892426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.892426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244961 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.784 local terms energy: -121.107866 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -389.431624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153953 (E_RNA) where: Base-Base interactions energy: -292.758 where: short stacking energy: -98.149 Base-Backbone interact. energy: 1.529 local terms energy: -101.272980 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -403.715547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.715547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.465928 (E_RNA) where: Base-Base interactions energy: -305.211 where: short stacking energy: -107.784 Base-Backbone interact. energy: 5.300 local terms energy: -113.555024 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 9.750 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -601.705819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141920 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.006 local terms energy: -163.338641 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -573.346263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113450 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.389 local terms energy: -155.911212 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -41.582 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -575.991202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343726 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -151.244 Base-Backbone interact. energy: -1.559 local terms energy: -154.185875 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.124 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: 119 Temperature: 1.050000 Total energy: -543.415301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150249 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -146.070 Base-Backbone interact. energy: 0.707 local terms energy: -145.327345 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -543.443218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953754 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -145.104 Base-Backbone interact. energy: 1.995 local terms energy: -141.073809 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -40.731 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -532.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347308 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -150.918 Base-Backbone interact. energy: 2.570 local terms energy: -134.842733 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -521.261712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790250 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -137.907 Base-Backbone interact. energy: 2.977 local terms energy: -140.359842 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -41.377 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -465.809503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.809503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182192 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.212 local terms energy: -121.819811 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -379.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.497119 (E_RNA) where: Base-Base interactions energy: -289.393 where: short stacking energy: -95.688 Base-Backbone interact. energy: -1.500 local terms energy: -98.723210 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -478.877040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.877040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.987045 (E_RNA) where: Base-Base interactions energy: -357.832 where: short stacking energy: -128.496 Base-Backbone interact. energy: 1.358 local terms energy: -125.512918 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.205341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.418223 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.005 local terms energy: -165.906424 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -562.667653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255349 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.402 local terms energy: -142.080103 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -571.160497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797570 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -151.658 Base-Backbone interact. energy: 4.591 local terms energy: -147.537348 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.925 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -545.130776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313913 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.330 local terms energy: -139.863506 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -539.335249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.335249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599519 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.433 local terms energy: -139.258586 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -531.982839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706916 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -148.605 Base-Backbone interact. energy: -1.008 local terms energy: -143.949656 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 2.724 (S_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: 120 Temperature: 1.200000 Total energy: -517.417636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418630 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -140.132 Base-Backbone interact. energy: 1.262 local terms energy: -131.100040 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.336 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -465.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.667102 (E_RNA) where: Base-Base interactions energy: -348.780 where: short stacking energy: -131.212 Base-Backbone interact. energy: -1.601 local terms energy: -120.622566 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -478.251248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.251248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.254056 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -132.472 Base-Backbone interact. energy: 2.358 local terms energy: -123.294616 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -363.888672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.888672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.229299 (E_RNA) where: Base-Base interactions energy: -281.729 where: short stacking energy: -104.525 Base-Backbone interact. energy: 1.068 local terms energy: -96.012324 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 12.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.875547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394259 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.002 local terms energy: -173.163551 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -573.062812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603630 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -151.220 Base-Backbone interact. energy: -2.285 local terms energy: -149.752970 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -558.836492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.836492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790423 (E_RNA) where: Base-Base interactions energy: -408.265 where: short stacking energy: -150.943 Base-Backbone interact. energy: -1.687 local terms energy: -149.838427 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -550.237961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474986 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.701 local terms energy: -139.237510 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -551.771581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.771581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.698230 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.958 local terms energy: -147.275690 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 1.927 (S_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: -525.720998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.720998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436171 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.479 local terms energy: -137.862176 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.636 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -518.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678150 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -134.837 Base-Backbone interact. energy: 1.072 local terms energy: -132.523672 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -521.653529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.653529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055935 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.318 local terms energy: -141.965299 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -453.432989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.432989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.130494 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -118.014 Base-Backbone interact. energy: 0.209 local terms energy: -115.373161 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -365.236695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.717343 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -113.566 Base-Backbone interact. energy: 7.838 local terms energy: -97.306547 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -570.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498793 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -151.879 Base-Backbone interact. energy: 0.988 local terms energy: -148.555971 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.847 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611382 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.250 local terms energy: -161.942253 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.388 (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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -559.494642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874298 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.346 local terms energy: -155.532010 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 2.380 (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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -557.047711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.047711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629449 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -152.102 Base-Backbone interact. energy: 1.262 local terms energy: -146.640773 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -543.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217997 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -144.132 Base-Backbone interact. energy: 1.243 local terms energy: -141.221005 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.397 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -535.672631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.129178 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -142.448 Base-Backbone interact. energy: 0.596 local terms energy: -141.688067 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -528.186481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694744 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -143.803 Base-Backbone interact. energy: 2.087 local terms energy: -144.321581 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -519.352478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590564 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -144.100 Base-Backbone interact. energy: 0.421 local terms energy: -136.315964 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -450.488107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.488107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.449412 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.353 local terms energy: -112.748809 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -353.229249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.229249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.705370 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -96.154 Base-Backbone interact. energy: 1.209 local terms energy: -107.580011 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 14.476 (S_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: 123 Temperature: 0.900000 Total energy: -570.090305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624218 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -156.814 Base-Backbone interact. energy: -1.583 local terms energy: -147.619820 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -569.700810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818056 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.798 local terms energy: -154.959744 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -585.297019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487551 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.014 local terms energy: -152.912882 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -568.614840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272640 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.813 local terms energy: -145.916645 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -547.283645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834045 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.699 local terms energy: -148.083987 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -41.377 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -537.587762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317595 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -140.134 Base-Backbone interact. energy: 1.601 local terms energy: -150.862788 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -41.256 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -519.930421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974063 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.522 local terms energy: -130.205009 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -525.075441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.698529 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -135.202 Base-Backbone interact. energy: -1.213 local terms energy: -137.713860 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -40.758 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -460.364260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.157865 (E_RNA) where: Base-Base interactions energy: -348.392 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.261 local terms energy: -117.641217 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -362.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.422810 (E_RNA) where: Base-Base interactions energy: -267.906 where: short stacking energy: -86.344 Base-Backbone interact. energy: 0.657 local terms energy: -110.862435 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 12.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -591.132089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.621787 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.892 local terms energy: -161.278255 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -571.839627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287137 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.579 local terms energy: -151.556420 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -591.962987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.487781 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.002 local terms energy: -159.251326 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.471024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817666 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -149.358 Base-Backbone interact. energy: 0.392 local terms energy: -144.518597 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -543.903245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.903245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427830 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.146 local terms energy: -133.719591 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.679624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272395 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -140.695 Base-Backbone interact. energy: 0.185 local terms energy: -138.826008 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -510.115012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.115012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.697210 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.837 local terms energy: -126.518103 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -489.206927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.206927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.512747 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -132.917 Base-Backbone interact. energy: -1.509 local terms energy: -132.488935 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -477.966468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.966468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.025695 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.061 local terms energy: -118.268289 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -335.798919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.798919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.583487 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -86.369 Base-Backbone interact. energy: 1.777 local terms energy: -108.886039 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -579.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234217 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -152.778 Base-Backbone interact. energy: 0.396 local terms energy: -162.011187 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -596.108782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902721 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.285 local terms energy: -165.412651 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -50.155 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: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -567.007560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.810113 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -155.033 Base-Backbone interact. energy: 0.466 local terms energy: -150.427858 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -44.582 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -558.721984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868847 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.964 local terms energy: -142.331486 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.209 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -542.767575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876811 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -154.559 Base-Backbone interact. energy: 0.277 local terms energy: -137.182665 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -535.921735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252341 (E_RNA) where: Base-Base interactions energy: -397.018 where: short stacking energy: -143.902 Base-Backbone interact. energy: 4.880 local terms energy: -144.113789 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -41.599 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -508.216316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.545621 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -136.734 Base-Backbone interact. energy: -1.016 local terms energy: -136.154328 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -493.383883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.383883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967801 (E_RNA) where: Base-Base interactions energy: -360.883 where: short stacking energy: -133.934 Base-Backbone interact. energy: 2.336 local terms energy: -136.421231 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 1.584 (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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -455.101803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.101803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.556505 (E_RNA) where: Base-Base interactions energy: -340.635 where: short stacking energy: -122.706 Base-Backbone interact. energy: -1.228 local terms energy: -119.693271 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -345.143399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.143399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.278908 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -88.053 Base-Backbone interact. energy: 0.276 local terms energy: -95.449470 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -608.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574662 (E_RNA) where: Base-Base interactions energy: -452.525 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.031 local terms energy: -156.055830 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -585.458575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815080 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.239 local terms energy: -166.564863 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -561.178576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514419 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.810 local terms energy: -147.484491 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -566.874814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884353 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.882 local terms energy: -149.755528 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -555.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792700 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -149.010 Base-Backbone interact. energy: 1.799 local terms energy: -147.469273 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -39.712 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -538.409824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.409824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847119 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -139.324 Base-Backbone interact. energy: 2.932 local terms energy: -148.323034 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -519.978642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218415 (E_RNA) where: Base-Base interactions energy: -381.605 where: short stacking energy: -138.831 Base-Backbone interact. energy: 0.548 local terms energy: -140.162065 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -484.446788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.521646 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.193 local terms energy: -121.629235 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -473.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.673145 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -121.362 Base-Backbone interact. energy: 0.118 local terms energy: -128.261461 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -363.713432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.713432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.960906 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -90.722 Base-Backbone interact. energy: 2.095 local terms energy: -102.851682 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.077433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126328 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.001 local terms energy: -163.526469 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -570.285033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.450699 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.439 local terms energy: -155.981603 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -42.560 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -572.925386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282789 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -160.941 Base-Backbone interact. energy: -1.595 local terms energy: -151.018861 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -547.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225379 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -150.078 Base-Backbone interact. energy: 0.767 local terms energy: -134.028596 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -564.390664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216222 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.315 local terms energy: -143.220091 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.089 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.631295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.603997 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.869 local terms energy: -130.021628 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -512.187438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.187438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.842382 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.552 local terms energy: -140.716887 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -513.539259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755889 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -139.103 Base-Backbone interact. energy: 8.883 local terms energy: -125.307115 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -39.930 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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -486.911927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.911927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872082 (E_RNA) where: Base-Base interactions energy: -358.940 where: short stacking energy: -133.571 Base-Backbone interact. energy: 0.501 local terms energy: -131.480153 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -365.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937397 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -88.942 Base-Backbone interact. energy: 1.838 local terms energy: -112.793669 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -604.715450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873015 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.030 local terms energy: -163.907670 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -564.265962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751058 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -155.810 Base-Backbone interact. energy: 2.201 local terms energy: -142.827536 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -566.509525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025224 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.173 local terms energy: -154.275912 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -553.585849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951408 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -150.871 Base-Backbone interact. energy: 2.070 local terms energy: -137.115614 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -552.865874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027092 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.188 local terms energy: -150.014250 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -525.020064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.020064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.701293 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -137.706 Base-Backbone interact. energy: 1.626 local terms energy: -142.022689 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -517.137579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.137579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.816585 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -140.495 Base-Backbone interact. energy: 3.249 local terms energy: -131.678773 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -38.600 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -523.468811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.468811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.695239 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.597 local terms energy: -133.165122 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.568 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -478.214157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130893 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.134 local terms energy: -132.024637 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -387.999976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619575 (E_RNA) where: Base-Base interactions energy: -289.034 where: short stacking energy: -108.695 Base-Backbone interact. energy: 2.157 local terms energy: -108.742596 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.692375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.692375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924941 (E_RNA) where: Base-Base interactions energy: -445.748 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.568 local terms energy: -166.952325 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -572.564539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691188 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -154.077 Base-Backbone interact. energy: 0.018 local terms energy: -150.106034 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -557.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969468 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -153.309 Base-Backbone interact. energy: -1.300 local terms energy: -146.722093 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -554.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947362 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.842 local terms energy: -147.299343 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -38.950 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -556.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205662 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -154.396 Base-Backbone interact. energy: 2.533 local terms energy: -142.260388 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -537.091115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007228 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -143.136 Base-Backbone interact. energy: 2.290 local terms energy: -141.790461 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -517.844866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466196 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.530 local terms energy: -139.423743 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -499.380599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.821364 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.251 local terms energy: -111.936844 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -482.485733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.485733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.840617 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.624 local terms energy: -120.158782 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -31.695 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -381.007882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.855828 (E_RNA) where: Base-Base interactions energy: -283.652 where: short stacking energy: -116.839 Base-Backbone interact. energy: 1.413 local terms energy: -109.617198 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.269526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.299281 (E_RNA) where: Base-Base interactions energy: -448.170 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.044 local terms energy: -160.085439 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -575.136323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840092 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -154.425 Base-Backbone interact. energy: 1.603 local terms energy: -161.937963 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -42.701 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -561.525799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.525799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922714 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -151.971 Base-Backbone interact. energy: 0.202 local terms energy: -143.787568 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -560.617170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263954 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.630 local terms energy: -142.132851 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -551.597042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278349 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -159.194 Base-Backbone interact. energy: 0.436 local terms energy: -141.596401 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -39.913 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -537.234689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.643106 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.251 local terms energy: -130.481081 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -516.154628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.997630 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.271 local terms energy: -141.736772 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -38.436 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: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -489.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.012318 (E_RNA) where: Base-Base interactions energy: -355.886 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.337 local terms energy: -135.788941 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -484.179345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.179345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.464728 (E_RNA) where: Base-Base interactions energy: -369.219 where: short stacking energy: -132.972 Base-Backbone interact. energy: 0.210 local terms energy: -117.455495 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -380.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.574131 (E_RNA) where: Base-Base interactions energy: -286.658 where: short stacking energy: -107.422 Base-Backbone interact. energy: 0.385 local terms energy: -104.300720 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -607.379790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596016 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.360 local terms energy: -162.282676 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -558.557234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299454 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.437 local terms energy: -152.845821 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -558.619770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740836 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -146.253 Base-Backbone interact. energy: -1.013 local terms energy: -149.995744 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -40.774 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -543.716268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.716268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591192 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -151.511 Base-Backbone interact. energy: 0.872 local terms energy: -129.730891 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -544.755169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701340 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.694 local terms energy: -141.266367 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -39.593 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -531.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577360 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -143.804 Base-Backbone interact. energy: -1.263 local terms energy: -133.432104 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -524.642164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747767 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -146.597 Base-Backbone interact. energy: 3.301 local terms energy: -135.811483 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 3.106 (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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -483.132888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.132888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.602143 (E_RNA) where: Base-Base interactions energy: -360.818 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.174 local terms energy: -123.610098 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -34.521 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: 131 Temperature: 1.300000 Total energy: -463.380593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.380593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448549 (E_RNA) where: Base-Base interactions energy: -338.536 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.812 local terms energy: -128.101002 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -358.611543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.611543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.788645 (E_RNA) where: Base-Base interactions energy: -264.083 where: short stacking energy: -87.635 Base-Backbone interact. energy: 0.338 local terms energy: -102.043568 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -613.861645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.861645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999740 (E_RNA) where: Base-Base interactions energy: -453.124 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.000 local terms energy: -161.138554 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -569.582663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194816 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.560 local terms energy: -147.108972 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -556.769557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.769557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.032174 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -150.479 Base-Backbone interact. energy: 0.537 local terms energy: -148.206280 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -554.895010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813571 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.255 local terms energy: -139.216117 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -548.264515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748534 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -153.411 Base-Backbone interact. energy: 0.766 local terms energy: -146.191148 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -531.045202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.045202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.520535 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.376 local terms energy: -140.259869 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -509.580916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.546528 (E_RNA) where: Base-Base interactions energy: -370.237 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.411 local terms energy: -139.898377 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -527.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023633 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -140.691 Base-Backbone interact. energy: 0.898 local terms energy: -139.856368 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -474.480156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.480156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673128 (E_RNA) where: Base-Base interactions energy: -348.755 where: short stacking energy: -127.798 Base-Backbone interact. energy: 1.241 local terms energy: -129.158788 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -37.706 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -359.432603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.432603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.940874 (E_RNA) where: Base-Base interactions energy: -271.418 where: short stacking energy: -87.585 Base-Backbone interact. energy: -2.403 local terms energy: -92.120140 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.148065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.148065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218115 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.034 local terms energy: -170.384171 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -567.852246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391305 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.773 local terms energy: -155.432393 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -564.269474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670447 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -151.700 Base-Backbone interact. energy: 1.435 local terms energy: -145.464072 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -548.973426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.618578 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -147.321 Base-Backbone interact. energy: 1.068 local terms energy: -139.127882 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.281 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -545.670664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584892 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -149.639 Base-Backbone interact. energy: -1.404 local terms energy: -150.505318 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -540.674608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.443946 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.689 local terms energy: -145.378072 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -494.508540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.508540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.533760 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -133.109 Base-Backbone interact. energy: 2.671 local terms energy: -131.788636 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.453 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -506.929463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.929463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.962951 (E_RNA) where: Base-Base interactions energy: -371.011 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.756 local terms energy: -141.196285 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 6.033 (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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -470.212134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.212134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.743031 (E_RNA) where: Base-Base interactions energy: -357.347 where: short stacking energy: -127.864 Base-Backbone interact. energy: 5.233 local terms energy: -122.629382 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -32.997 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -413.288112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.288112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.940508 (E_RNA) where: Base-Base interactions energy: -308.561 where: short stacking energy: -117.091 Base-Backbone interact. energy: 0.012 local terms energy: -112.391513 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 7.652 (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: 134 Temperature: 0.900000 Total energy: -610.857789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.857789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.180917 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.006 local terms energy: -170.382621 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.706951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165129 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -149.515 Base-Backbone interact. energy: 0.258 local terms energy: -152.612490 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -567.275786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217429 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.701 local terms energy: -138.679169 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -550.880480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303131 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.406 local terms energy: -139.969428 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -41.055 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -556.527560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430201 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.873 local terms energy: -140.389846 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -547.642078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283636 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -150.301 Base-Backbone interact. energy: 2.439 local terms energy: -144.775342 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -514.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.889048 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -140.593 Base-Backbone interact. energy: 0.206 local terms energy: -130.418349 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -38.441 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -487.014016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.014016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.279280 (E_RNA) where: Base-Base interactions energy: -354.357 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.985 local terms energy: -133.937126 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -474.659991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.659991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.578065 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -125.671 Base-Backbone interact. energy: -0.324 local terms energy: -125.934828 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 3.918 (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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -408.147707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.147707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.358925 (E_RNA) where: Base-Base interactions energy: -293.161 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.135 local terms energy: -119.062666 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -595.403811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492598 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.007 local terms energy: -159.261187 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -564.258261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910853 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -152.488 Base-Backbone interact. energy: 0.221 local terms energy: -156.878247 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -559.777752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.364568 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -151.331 Base-Backbone interact. energy: 0.392 local terms energy: -143.031825 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -37.341 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -547.533350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047124 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -152.334 Base-Backbone interact. energy: 0.710 local terms energy: -138.389677 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -550.652197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.391077 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.911 local terms energy: -142.516169 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -542.521811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.521811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339618 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -148.852 Base-Backbone interact. energy: 0.547 local terms energy: -134.277087 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -527.201983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658407 (E_RNA) where: Base-Base interactions energy: -389.586 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.008 local terms energy: -139.064803 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -495.613560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546605 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.190 local terms energy: -125.183077 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.364594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.855083 (E_RNA) where: Base-Base interactions energy: -356.869 where: short stacking energy: -120.299 Base-Backbone interact. energy: 0.570 local terms energy: -127.555625 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -420.424744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.424744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.072778 (E_RNA) where: Base-Base interactions energy: -326.564 where: short stacking energy: -108.024 Base-Backbone interact. energy: -1.914 local terms energy: -94.594982 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.365304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.020799 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.000 local terms energy: -167.651688 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -568.036025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327240 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -154.533 Base-Backbone interact. energy: -1.338 local terms energy: -146.477922 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -554.195536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.195536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.600793 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -151.685 Base-Backbone interact. energy: 0.563 local terms energy: -140.194298 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -551.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690560 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.093 local terms energy: -145.222551 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -533.510061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850955 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.330 local terms energy: -143.991076 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -39.177 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -545.752538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.752538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592282 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -144.825 Base-Backbone interact. energy: 1.478 local terms energy: -136.401361 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -40.502 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: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -494.397911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716355 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.425 local terms energy: -113.245872 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -523.673274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187477 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.260 local terms energy: -131.609305 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -496.308643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.308643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684479 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -142.031 Base-Backbone interact. energy: 4.585 local terms energy: -125.475488 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -450.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817672 (E_RNA) where: Base-Base interactions energy: -341.338 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.864 local terms energy: -110.615908 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -600.882569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.384702 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.635 local terms energy: -163.755297 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -568.118875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395802 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.429 local terms energy: -149.785318 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -566.087067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571530 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.466 local terms energy: -143.299095 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.021 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -557.482832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.482832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529286 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -154.663 Base-Backbone interact. energy: -1.818 local terms energy: -136.499850 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -36.934 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -526.565580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120335 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.082 local terms energy: -136.531629 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -546.141115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403929 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -145.690 Base-Backbone interact. energy: 0.465 local terms energy: -143.764805 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -507.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979607 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -133.528 Base-Backbone interact. energy: 1.850 local terms energy: -138.193782 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -531.962889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.962889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.732218 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -144.169 Base-Backbone interact. energy: -1.241 local terms energy: -127.846497 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -37.039 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -505.167856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978003 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.400 local terms energy: -134.672323 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -444.575687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.575687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991312 (E_RNA) where: Base-Base interactions energy: -345.965 where: short stacking energy: -125.293 Base-Backbone interact. energy: 1.669 local terms energy: -102.695988 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.108109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.108109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252883 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.002 local terms energy: -166.500711 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.119 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -567.901553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281198 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -153.616 Base-Backbone interact. energy: 1.029 local terms energy: -149.060235 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -40.769 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -562.132191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452732 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -153.131 Base-Backbone interact. energy: -1.156 local terms energy: -146.732832 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.957 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -545.808440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.965742 (E_RNA) where: Base-Base interactions energy: -404.035 where: short stacking energy: -148.337 Base-Backbone interact. energy: 1.340 local terms energy: -144.271256 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.113 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -543.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835386 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.531 local terms energy: -141.844152 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -523.820037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403399 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -139.917 Base-Backbone interact. energy: 0.843 local terms energy: -123.229204 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.380 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -528.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.527318 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -146.164 Base-Backbone interact. energy: 0.181 local terms energy: -141.224091 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.977 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -493.390994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651653 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -133.610 Base-Backbone interact. energy: 1.204 local terms energy: -126.989570 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -500.469691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.469691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.287732 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.641 local terms energy: -117.439214 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -450.663306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.663306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.767308 (E_RNA) where: Base-Base interactions energy: -318.060 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.017 local terms energy: -136.689621 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -607.730750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946443 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.285 local terms energy: -170.328404 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -567.081454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828261 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -149.993 Base-Backbone interact. energy: 0.351 local terms energy: -149.018847 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -37.099 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: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -559.108266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.108266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212626 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.122 local terms energy: -151.943349 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -561.700728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313933 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.757 local terms energy: -143.949654 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -547.331753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279371 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.292 local terms energy: -140.086651 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -532.086373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.998875 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -141.440 Base-Backbone interact. energy: 0.501 local terms energy: -145.352686 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -506.410146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451675 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -134.294 Base-Backbone interact. energy: 0.513 local terms energy: -118.564670 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -522.493495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.493495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031862 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -143.252 Base-Backbone interact. energy: 2.717 local terms energy: -136.527720 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -38.359 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -470.007410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.007410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874614 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -133.556 Base-Backbone interact. energy: 1.626 local terms energy: -120.946469 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -416.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.212822 (E_RNA) where: Base-Base interactions energy: -319.768 where: short stacking energy: -117.517 Base-Backbone interact. energy: 0.942 local terms energy: -101.386921 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -605.780926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901278 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.029 local terms energy: -162.279948 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.772 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -575.995683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607431 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -151.590 Base-Backbone interact. energy: 2.155 local terms energy: -159.274141 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -567.820338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621737 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -150.334 Base-Backbone interact. energy: 1.207 local terms energy: -157.498107 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -42.061 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -552.030473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246371 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.671 local terms energy: -134.665452 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -540.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863873 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.821 local terms energy: -132.205790 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -522.040982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.040982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.747827 (E_RNA) where: Base-Base interactions energy: -379.974 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.231 local terms energy: -142.543333 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.971 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -530.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839604 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.429 local terms energy: -141.492000 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 2.079 (S_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: 140 Temperature: 1.250000 Total energy: -509.842058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.842058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159160 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -144.308 Base-Backbone interact. energy: 1.947 local terms energy: -122.880038 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -442.628485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.628485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.304420 (E_RNA) where: Base-Base interactions energy: -320.179 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.513 local terms energy: -124.723557 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -455.002714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.532260 (E_RNA) where: Base-Base interactions energy: -349.625 where: short stacking energy: -129.850 Base-Backbone interact. energy: 1.462 local terms energy: -111.369665 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 4.530 (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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -600.231499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720305 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.008 local terms energy: -166.216077 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -566.550585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098205 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -153.121 Base-Backbone interact. energy: 0.922 local terms energy: -154.771537 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -40.486 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -563.848458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614494 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -150.899 Base-Backbone interact. energy: 0.844 local terms energy: -146.963038 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -557.385925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401719 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.630 local terms energy: -148.544963 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -540.261567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199516 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -146.024 Base-Backbone interact. energy: -1.002 local terms energy: -144.447532 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.344075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.234691 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.024 local terms energy: -130.965294 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.891 (S_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: 141 Temperature: 1.200000 Total energy: -521.841836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.788163 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.333 local terms energy: -129.185361 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -483.690426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.690426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.157459 (E_RNA) where: Base-Base interactions energy: -361.116 where: short stacking energy: -119.724 Base-Backbone interact. energy: 0.170 local terms energy: -123.211273 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -34.841 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -450.502269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.502269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.955554 (E_RNA) where: Base-Base interactions energy: -316.470 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.767 local terms energy: -136.718008 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -31.588 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -461.417027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.417027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.118177 (E_RNA) where: Base-Base interactions energy: -342.988 where: short stacking energy: -130.346 Base-Backbone interact. energy: 1.462 local terms energy: -122.665152 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -605.564732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.692420 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.002 local terms energy: -162.929104 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -568.516974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434390 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.171 local terms energy: -156.019491 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -39.498 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: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -574.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980150 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.747 local terms energy: -152.295414 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.769877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.174726 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -144.997 Base-Backbone interact. energy: -2.040 local terms energy: -149.670291 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -544.775319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045971 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -149.236 Base-Backbone interact. energy: 0.068 local terms energy: -141.025823 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -39.102 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -539.423599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004253 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.996 local terms energy: -137.087513 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -505.839080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334323 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.565 local terms energy: -128.205850 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -507.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512591 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -136.503 Base-Backbone interact. energy: 0.818 local terms energy: -123.348663 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -471.800249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.800249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056695 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -128.314 Base-Backbone interact. energy: 1.245 local terms energy: -125.187293 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 4.256 (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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -428.759000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.759000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.362671 (E_RNA) where: Base-Base interactions energy: -315.343 where: short stacking energy: -111.300 Base-Backbone interact. energy: 0.041 local terms energy: -116.060958 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.097873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.097873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247904 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.004 local terms energy: -171.047973 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -571.493486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287717 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.775 local terms energy: -156.023117 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -42.168 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -574.810625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379101 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -156.096 Base-Backbone interact. energy: -2.299 local terms energy: -146.318876 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -561.513726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020108 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -154.247 Base-Backbone interact. energy: 0.649 local terms energy: -142.861705 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -38.190 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -551.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324321 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -139.794 Base-Backbone interact. energy: 3.750 local terms energy: -147.029155 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -558.641357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153902 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.102 local terms energy: -141.491119 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -502.333533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.065259 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -132.653 Base-Backbone interact. energy: -1.063 local terms energy: -129.469944 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -496.879449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.036638 (E_RNA) where: Base-Base interactions energy: -377.934 where: short stacking energy: -137.026 Base-Backbone interact. energy: -2.260 local terms energy: -122.843063 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 6.157 (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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -490.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545414 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -142.522 Base-Backbone interact. energy: 1.050 local terms energy: -121.947145 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -436.462691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.462691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.535828 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -118.616 Base-Backbone interact. energy: 0.036 local terms energy: -109.152674 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -34.667 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590425 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.129 local terms energy: -171.845657 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -570.333050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557659 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.962 local terms energy: -137.048090 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -567.871638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185932 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.861 local terms energy: -149.081871 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.994680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851402 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -143.013 Base-Backbone interact. energy: 0.212 local terms energy: -141.565394 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -533.841432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743579 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.610 local terms energy: -135.945115 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -548.092520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.658166 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.165 local terms energy: -139.831012 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -501.923883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321257 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.315 local terms energy: -126.272626 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -519.408337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526629 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -136.922 Base-Backbone interact. energy: 1.070 local terms energy: -136.115083 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -472.093642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480546 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -130.153 Base-Backbone interact. energy: 0.451 local terms energy: -124.967850 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.941118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.941118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340102 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -126.269 Base-Backbone interact. energy: 1.985 local terms energy: -138.466714 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.399 (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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.771876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.771876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893523 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.042 local terms energy: -160.565521 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -575.368334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.368334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518242 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -148.539 Base-Backbone interact. energy: -1.160 local terms energy: -147.682417 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -41.282 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -568.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744275 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -151.301 Base-Backbone interact. energy: -1.205 local terms energy: -150.631514 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -540.986821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828200 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -137.312 Base-Backbone interact. energy: -1.644 local terms energy: -140.710490 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -544.100144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298080 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.170 local terms energy: -132.452300 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -511.859767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458471 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -129.699 Base-Backbone interact. energy: 0.099 local terms energy: -150.139994 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -38.216 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -530.578045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742086 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.514 local terms energy: -141.000662 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -515.440262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522275 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -141.831 Base-Backbone interact. energy: 0.859 local terms energy: -140.253333 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.082 (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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -467.333489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.333489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.391820 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.052 local terms energy: -132.646382 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -487.561203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.561203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336710 (E_RNA) where: Base-Base interactions energy: -363.843 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.014 local terms energy: -126.479585 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.713315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823476 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.193 local terms energy: -166.848699 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -582.761574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245721 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -158.358 Base-Backbone interact. energy: 0.923 local terms energy: -149.998691 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -43.691 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -568.980539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341918 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -151.259 Base-Backbone interact. energy: 1.167 local terms energy: -158.039111 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -42.656 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -548.299095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.346594 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.333 local terms energy: -143.771772 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.047 (S_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: 146 Temperature: 1.100000 Total energy: -554.521105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.725699 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -148.499 Base-Backbone interact. energy: 0.094 local terms energy: -142.818406 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -511.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927487 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.235 local terms energy: -129.102340 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -518.932005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.932005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707445 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.718 local terms energy: -129.707265 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -9.632 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -526.674251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726466 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -139.647 Base-Backbone interact. energy: 3.475 local terms energy: -141.536888 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -519.305039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.859973 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -135.893 Base-Backbone interact. energy: 0.344 local terms energy: -134.812123 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -36.955 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -460.967306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.967306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.369625 (E_RNA) where: Base-Base interactions energy: -341.527 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.134 local terms energy: -123.977508 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159356 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.001 local terms energy: -166.392389 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -570.885141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141754 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -150.415 Base-Backbone interact. energy: 0.327 local terms energy: -162.372598 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -567.728508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572341 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.151 local terms energy: -150.766867 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -42.089 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -559.681943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091357 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.884 local terms energy: -154.450817 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -536.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534504 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -139.496 Base-Backbone interact. energy: 3.441 local terms energy: -138.522230 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -39.005 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -509.380200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.380200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.242274 (E_RNA) where: Base-Base interactions energy: -384.375 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.734 local terms energy: -125.133776 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -36.210 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -500.639059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.639059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154432 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.604 local terms energy: -133.164888 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -527.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555571 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -147.442 Base-Backbone interact. energy: 1.791 local terms energy: -142.214035 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -515.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.209473 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.391 local terms energy: -132.429558 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -459.251421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232942 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -130.972 Base-Backbone interact. energy: 1.762 local terms energy: -121.573493 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -578.303074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526422 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -154.677 Base-Backbone interact. energy: 0.698 local terms energy: -151.047279 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -592.679425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860567 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -155.492102 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.106 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -559.699176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906163 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.450 local terms energy: -137.963246 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -554.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506416 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -150.309 Base-Backbone interact. energy: 0.878 local terms energy: -141.963884 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -527.113390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070551 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -145.669 Base-Backbone interact. energy: 0.442 local terms energy: -146.591694 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -542.149475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551348 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -142.521 Base-Backbone interact. energy: -1.323 local terms energy: -148.713557 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.402 (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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -531.427259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.427259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690246 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -148.978 Base-Backbone interact. energy: 3.869 local terms energy: -138.894722 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -42.026 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -512.058114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.058114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.945914 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.452 local terms energy: -121.545915 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -496.341067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271361 (E_RNA) where: Base-Base interactions energy: -362.171 where: short stacking energy: -132.219 Base-Backbone interact. energy: 1.314 local terms energy: -137.413814 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -38.567 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -448.958072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.958072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.165558 (E_RNA) where: Base-Base interactions energy: -325.827 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.010 local terms energy: -126.328703 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.820 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -578.893002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182811 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.158 local terms energy: -148.345202 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.605151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771542 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -162.152878 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.416 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -564.906671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685981 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -156.090 Base-Backbone interact. energy: 2.618 local terms energy: -147.857525 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -40.521 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -535.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603306 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.571 local terms energy: -138.593314 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -548.009725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787798 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.720 local terms energy: -148.192142 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -542.761583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430047 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -152.069 Base-Backbone interact. energy: 0.132 local terms energy: -126.564139 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.751410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.751410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454595 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -134.234 Base-Backbone interact. energy: -1.243 local terms energy: -143.272981 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -500.269371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504673 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -130.643 Base-Backbone interact. energy: 1.532 local terms energy: -134.811400 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -512.480119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.610143 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -145.093 Base-Backbone interact. energy: 1.899 local terms energy: -128.749238 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -422.123879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.123879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.248192 (E_RNA) where: Base-Base interactions energy: -306.515 where: short stacking energy: -118.606 Base-Backbone interact. energy: 0.532 local terms energy: -121.264646 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 5.124 (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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -607.905593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368522 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.005 local terms energy: -169.518203 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -573.735985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138424 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -148.217 Base-Backbone interact. energy: -1.300 local terms energy: -156.892164 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -40.703 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -543.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579258 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.174 local terms energy: -148.336726 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -43.266 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -563.070823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549191 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -152.703 Base-Backbone interact. energy: -1.367 local terms energy: -136.181194 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -541.126286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879360 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -148.961 Base-Backbone interact. energy: 0.419 local terms energy: -142.926142 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.728 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -535.275098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.886127 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.275 local terms energy: -130.539401 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -520.524934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245354 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -145.402 Base-Backbone interact. energy: 0.779 local terms energy: -128.944007 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -520.282562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462867 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -144.612 Base-Backbone interact. energy: 6.699 local terms energy: -127.188992 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -36.868 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -506.946332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.961435 (E_RNA) where: Base-Base interactions energy: -390.475 where: short stacking energy: -146.451 Base-Backbone interact. energy: 0.055 local terms energy: -117.540726 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -411.872330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.872330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.814104 (E_RNA) where: Base-Base interactions energy: -296.215 where: short stacking energy: -106.446 Base-Backbone interact. energy: -0.014 local terms energy: -121.585379 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -606.358803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823005 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -166.350 Base-Backbone interact. energy: 1.229 local terms energy: -172.241388 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -571.629323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963676 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.904 local terms energy: -147.409820 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.636 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -548.800906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.800906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389328 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.356 local terms energy: -143.084293 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.828 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -544.948597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466700 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.633 local terms energy: -135.236901 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -36.201 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -555.243451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.243451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632625 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -142.866 Base-Backbone interact. energy: 1.483 local terms energy: -146.851152 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -521.572357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.572357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.724848 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.275 local terms energy: -138.646198 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -38.099 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -524.631287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.631287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.159970 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -138.317 Base-Backbone interact. energy: 1.714 local terms energy: -142.018794 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -520.882095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725676 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.544 local terms energy: -135.994728 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -41.367 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -488.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031034 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -137.345 Base-Backbone interact. energy: 5.543 local terms energy: -109.330734 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -440.445730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.445730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.533516 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -110.148 Base-Backbone interact. energy: 0.109 local terms energy: -128.751906 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -604.231578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328361 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.897102 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -569.964863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.964863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456444 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -153.933 Base-Backbone interact. energy: 3.690 local terms energy: -156.692589 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -42.120 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -563.046461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451665 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -148.156 Base-Backbone interact. energy: 1.664 local terms energy: -142.219891 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -38.028 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -541.008017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069488 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.847 local terms energy: -144.766178 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -544.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996441 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.746 local terms energy: -146.752519 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -523.309899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.309899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.279597 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -139.029 Base-Backbone interact. energy: -1.239 local terms energy: -135.494619 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -521.208067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.208067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292357 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -145.226 Base-Backbone interact. energy: 2.351 local terms energy: -134.555535 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -533.475967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.475967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003179 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -148.024 Base-Backbone interact. energy: 0.534 local terms energy: -133.914729 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -452.422564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.177057 (E_RNA) where: Base-Base interactions energy: -331.717 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.024 local terms energy: -125.436182 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 4.754 (S_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: 152 Temperature: 1.350000 Total energy: -471.271786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.271786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.059593 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -128.709 Base-Backbone interact. energy: 4.352 local terms energy: -119.654612 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.330725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399185 (E_RNA) where: Base-Base interactions energy: -444.773 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.625842 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.345 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -564.753054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018742 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.463 local terms energy: -150.305017 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -566.703139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043895 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.371 local terms energy: -142.748409 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -558.038178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.038178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220876 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -140.769 Base-Backbone interact. energy: 0.381 local terms energy: -149.407965 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -536.397144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856777 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -143.875 Base-Backbone interact. energy: 0.623 local terms energy: -141.541777 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -539.632277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064480 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.729 local terms energy: -135.856637 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -521.877603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.877603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.043860 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -138.143 Base-Backbone interact. energy: -1.301 local terms energy: -138.952273 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.389 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -509.776771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.773179 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.682 local terms energy: -121.362011 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -446.050109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.050109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.579600 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -120.484 Base-Backbone interact. energy: 0.224 local terms energy: -121.079965 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -499.643522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.643522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.344730 (E_RNA) where: Base-Base interactions energy: -368.615 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.288 local terms energy: -132.517555 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.490833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766587 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -167.108828 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -568.638593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651577 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -155.113 Base-Backbone interact. energy: 0.472 local terms energy: -150.077564 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -568.311697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.311697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767384 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -156.428 Base-Backbone interact. energy: 2.942 local terms energy: -150.885469 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.224 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: 154 Temperature: 1.050000 Total energy: -550.571187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.268313 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.610 local terms energy: -155.723429 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.522 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -540.060174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000519 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -148.482 Base-Backbone interact. energy: 1.810 local terms energy: -146.271323 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -533.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.609599 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.168 local terms energy: -155.010461 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -534.092332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.092332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543321 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.528 local terms energy: -147.599670 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.284 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -508.637422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.753113 (E_RNA) where: Base-Base interactions energy: -371.468 where: short stacking energy: -137.146 Base-Backbone interact. energy: -1.765 local terms energy: -139.520758 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -511.071620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.738439 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.237 local terms energy: -127.263398 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -41.285 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -428.742286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.742286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999985 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.021 local terms energy: -124.586801 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.397463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000106 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.129 local terms energy: -158.328995 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -564.313020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.566477 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.341 local terms energy: -141.416032 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -562.837470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596555 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.806 local terms energy: -153.386965 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -557.847687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227321 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -148.565 Base-Backbone interact. energy: 0.522 local terms energy: -150.683903 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -39.829 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -545.091726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630852 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -144.187 Base-Backbone interact. energy: 1.873 local terms energy: -149.345284 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -534.376345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975415 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -142.964 Base-Backbone interact. energy: -1.176 local terms energy: -140.106528 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -525.766175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.766175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.354811 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -144.120 Base-Backbone interact. energy: 0.810 local terms energy: -129.088017 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -517.952562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.952562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844202 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -139.586 Base-Backbone interact. energy: 0.459 local terms energy: -126.455652 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -500.897429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.995744 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -139.496 Base-Backbone interact. energy: 1.274 local terms energy: -128.090196 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.588 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -421.298610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.298610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.231792 (E_RNA) where: Base-Base interactions energy: -318.108 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.154 local terms energy: -111.196539 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -612.414283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.414283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.630600 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.002 local terms energy: -168.635652 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -565.882575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851099 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -153.117 Base-Backbone interact. energy: -1.018 local terms energy: -143.651698 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -557.655867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943379 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -156.380 Base-Backbone interact. energy: 0.301 local terms energy: -148.221616 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -39.696 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -575.892071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256655 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -155.319 Base-Backbone interact. energy: 0.269 local terms energy: -154.436809 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -550.296672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.326145 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.471 local terms energy: -139.903104 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.119 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -521.898017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.898017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025322 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -151.593 Base-Backbone interact. energy: 1.417 local terms energy: -130.607505 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -529.394668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.394668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869629 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -142.570 Base-Backbone interact. energy: -1.785 local terms energy: -142.198349 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -523.618328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554847 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.167 local terms energy: -131.751409 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -515.359180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.866661 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -136.593 Base-Backbone interact. energy: 1.446 local terms energy: -135.804111 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -445.726200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.726200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.023414 (E_RNA) where: Base-Base interactions energy: -324.725 where: short stacking energy: -112.266 Base-Backbone interact. energy: 0.804 local terms energy: -128.102658 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 6.297 (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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -598.016179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154642 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.002 local terms energy: -164.211514 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.259 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -570.820624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778963 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.937 local terms energy: -153.170330 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.958 (S_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: 157 Temperature: 1.000000 Total energy: -563.542299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.949614 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -152.605 Base-Backbone interact. energy: 0.459 local terms energy: -142.334447 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -552.133633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882821 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -140.734 Base-Backbone interact. energy: 0.593 local terms energy: -148.735387 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -544.673968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581338 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.440 local terms energy: -142.158218 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -42.161 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -536.273898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.273898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871315 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -143.936 Base-Backbone interact. energy: 4.711 local terms energy: -139.740286 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -522.498755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503377 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.200 local terms energy: -145.392112 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -508.933913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.598537 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -144.267 Base-Backbone interact. energy: 0.012 local terms energy: -121.782142 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -499.457653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914896 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.896 local terms energy: -126.014387 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -424.249574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.249574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.475627 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.468 local terms energy: -126.619427 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -608.644624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.644624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841395 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.002 local terms energy: -169.562052 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.686 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -576.734215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087086 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.669 local terms energy: -156.132262 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -572.992279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273557 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.610 local terms energy: -153.697250 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -566.712480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276983 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -150.125 Base-Backbone interact. energy: 0.497 local terms energy: -144.803117 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -40.578 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -535.347837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.935713 (E_RNA) where: Base-Base interactions energy: -388.419 where: short stacking energy: -133.042 Base-Backbone interact. energy: 1.290 local terms energy: -148.806719 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -40.274 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -528.235270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258843 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -147.061 Base-Backbone interact. energy: 0.637 local terms energy: -132.809284 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.573844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.573844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.267487 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.129 local terms energy: -124.618986 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -519.656692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.961862 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -143.852 Base-Backbone interact. energy: 0.112 local terms energy: -128.029334 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -508.226144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.226144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855304 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.264 local terms energy: -131.637850 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -414.606812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.606812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.011432 (E_RNA) where: Base-Base interactions energy: -315.236 where: short stacking energy: -117.345 Base-Backbone interact. energy: 5.869 local terms energy: -114.914295 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707971 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.011 local terms energy: -163.898420 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -570.003820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353861 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.348 local terms energy: -154.228062 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.364 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -567.699169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013364 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -149.207 Base-Backbone interact. energy: 0.395 local terms energy: -149.051098 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -553.456168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868207 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -156.783 Base-Backbone interact. energy: 1.675 local terms energy: -143.853028 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.928 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -551.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354985 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.638 local terms energy: -153.427753 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -42.307 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -525.378944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.287767 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -145.655 Base-Backbone interact. energy: 2.170 local terms energy: -133.888226 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.338 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.152457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.152457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246056 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -142.350 Base-Backbone interact. energy: 1.675 local terms energy: -125.838278 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -499.752284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.752284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150566 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -133.622 Base-Backbone interact. energy: 0.741 local terms energy: -133.660702 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -503.410724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.446185 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.878 local terms energy: -123.008170 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -420.507799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819790 (E_RNA) where: Base-Base interactions energy: -311.323 where: short stacking energy: -111.249 Base-Backbone interact. energy: -1.830 local terms energy: -113.534605 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -599.754369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229824 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.002 local terms energy: -159.104489 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -564.490702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043036 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -152.972 Base-Backbone interact. energy: -1.611 local terms energy: -147.025535 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -41.802 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -558.137752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812370 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.432 local terms energy: -146.714479 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -555.875125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460716 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -146.152 Base-Backbone interact. energy: 2.658 local terms energy: -148.757447 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -554.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.373595 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -149.797 Base-Backbone interact. energy: 2.491 local terms energy: -155.250919 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -535.277177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.277177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.871003 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -145.561 Base-Backbone interact. energy: -1.196 local terms energy: -139.026107 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.484 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: 160 Temperature: 1.200000 Total energy: -502.104798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.104798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012217 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -136.719 Base-Backbone interact. energy: 1.459 local terms energy: -119.767763 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -515.140237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586656 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.014 local terms energy: -133.484077 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -488.342423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693508 (E_RNA) where: Base-Base interactions energy: -363.488 where: short stacking energy: -136.770 Base-Backbone interact. energy: 1.958 local terms energy: -129.163158 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -437.261684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.261684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.697526 (E_RNA) where: Base-Base interactions energy: -325.191 where: short stacking energy: -114.780 Base-Backbone interact. energy: 2.352 local terms energy: -119.223419 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -600.330282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760735 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.932762 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -560.499652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.499652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766867 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -148.537 Base-Backbone interact. energy: -1.867 local terms energy: -148.216594 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -551.578530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001939 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -147.462 Base-Backbone interact. energy: 2.431 local terms energy: -141.805989 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.713 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: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -560.061753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912933 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -150.201 Base-Backbone interact. energy: 1.998 local terms energy: -155.419817 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -552.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526561 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -151.561 Base-Backbone interact. energy: -2.471 local terms energy: -150.777461 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -533.516465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820617 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -147.754 Base-Backbone interact. energy: 1.889 local terms energy: -138.048164 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -510.838395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.838395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859954 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -141.952 Base-Backbone interact. energy: 2.028 local terms energy: -139.862214 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -500.184024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.184024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.940839 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.531 local terms energy: -138.132597 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -495.389004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.389004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.857871 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.898 local terms energy: -129.584063 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -442.599602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.599602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.270424 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -115.329 Base-Backbone interact. energy: 1.436 local terms energy: -119.829172 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -599.787252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872212 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.290 local terms energy: -157.786011 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -572.421245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216432 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.114 local terms energy: -159.952402 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -37.370 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -557.466887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927368 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -152.207 Base-Backbone interact. energy: 1.112 local terms energy: -141.735990 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.762 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -557.677749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726576 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -150.693 Base-Backbone interact. energy: 1.574 local terms energy: -153.945430 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -543.784703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615038 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.901 local terms energy: -135.649828 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -544.946251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448425 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -144.685 Base-Backbone interact. energy: 0.194 local terms energy: -145.116284 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -41.343 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -530.681085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932372 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -141.718 Base-Backbone interact. energy: 1.879 local terms energy: -142.739816 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -521.029200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.029200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.646831 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.946 local terms energy: -129.023004 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -450.996149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.996149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.631823 (E_RNA) where: Base-Base interactions energy: -328.571 where: short stacking energy: -116.937 Base-Backbone interact. energy: -1.537 local terms energy: -124.348418 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -480.144730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649648 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.527 local terms energy: -112.554837 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 5.505 (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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -595.342703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394723 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.002 local terms energy: -158.939506 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -579.196249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606820 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.019 local terms energy: -159.628215 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -560.549676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787160 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -147.703 Base-Backbone interact. energy: 1.115 local terms energy: -151.123145 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -552.617173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423554 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -149.015 Base-Backbone interact. energy: 0.294 local terms energy: -135.607952 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -548.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992175 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.662 local terms energy: -145.707951 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -541.628737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651670 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.525 local terms energy: -140.280483 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -41.142 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -536.981133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961954 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -145.412 Base-Backbone interact. energy: 3.043 local terms energy: -147.296855 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -37.498 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -512.615355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708393 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -137.264 Base-Backbone interact. energy: 1.796 local terms energy: -128.787669 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.406 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -455.959672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.184549 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -127.937 Base-Backbone interact. energy: 1.344 local terms energy: -129.901036 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 4.225 (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: 163 Temperature: 1.350000 Total energy: -489.531715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.531715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283331 (E_RNA) where: Base-Base interactions energy: -375.255 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.620 local terms energy: -117.408413 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -598.272803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595134 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.122 local terms energy: -160.581690 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -571.359935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127015 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -144.590 Base-Backbone interact. energy: 1.102 local terms energy: -156.242221 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -42.875 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -558.575676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963643 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.702 local terms energy: -147.436886 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -549.473088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.473088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.094919 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -150.339 Base-Backbone interact. energy: 2.299 local terms energy: -150.621910 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.670809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249050 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -155.542 Base-Backbone interact. energy: 0.873 local terms energy: -143.886360 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -41.621 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -549.632851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.463498 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -139.532 Base-Backbone interact. energy: 0.240 local terms energy: -147.708829 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -42.932 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -527.757258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547569 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -145.952 Base-Backbone interact. energy: 0.588 local terms energy: -124.942545 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -43.503 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -514.747278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224974 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.849 local terms energy: -123.944985 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -495.094502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991997 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -141.757 Base-Backbone interact. energy: 1.540 local terms energy: -120.795819 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -458.464987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.464987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.171722 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -118.178 Base-Backbone interact. energy: 0.474 local terms energy: -119.906731 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -604.800029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080660 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.081 local terms energy: -167.506698 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -584.930834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698720 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -155.437 Base-Backbone interact. energy: 0.668 local terms energy: -159.927965 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -40.428 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -562.556129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915550 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -155.854 Base-Backbone interact. energy: 0.318 local terms energy: -152.059787 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -41.155 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -555.408250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272669 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -148.227 Base-Backbone interact. energy: -1.637 local terms energy: -147.810623 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -41.665 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -555.545160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.545160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.799622 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.347 local terms energy: -141.115234 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -533.945427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.945427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.888985 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.883 local terms energy: -137.358321 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -524.567583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.567583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760363 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.492 local terms energy: -142.250743 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -493.210819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.071419 (E_RNA) where: Base-Base interactions energy: -375.581 where: short stacking energy: -136.219 Base-Backbone interact. energy: 0.401 local terms energy: -124.062086 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -491.966591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.455036 (E_RNA) where: Base-Base interactions energy: -372.181 where: short stacking energy: -138.261 Base-Backbone interact. energy: 3.094 local terms energy: -126.368195 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -433.893564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.893564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.470180 (E_RNA) where: Base-Base interactions energy: -320.479 where: short stacking energy: -117.180 Base-Backbone interact. energy: 6.088 local terms energy: -122.336453 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.286693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349068 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -163.799 Base-Backbone interact. energy: 0.309 local terms energy: -167.153714 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -563.953413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432931 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.937 local terms energy: -142.996941 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -36.766 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -563.620651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856935 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -151.790 Base-Backbone interact. energy: 0.571 local terms energy: -148.790929 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.739 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -542.594997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745324 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -151.883 Base-Backbone interact. energy: 4.900 local terms energy: -144.292869 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -39.167 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -539.626730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727812 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.195 local terms energy: -149.479358 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -534.139940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.139940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967312 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -143.905 Base-Backbone interact. energy: 0.123 local terms energy: -128.128204 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -519.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.611744 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.282 local terms energy: -135.629929 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -533.701014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.701014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.334260 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -142.587 Base-Backbone interact. energy: 0.138 local terms energy: -132.141553 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -501.699427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467217 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -137.871 Base-Backbone interact. energy: 1.881 local terms energy: -136.573029 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -34.798 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: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -435.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790761 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.314 local terms energy: -102.227940 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.829 (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: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.777769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124024 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.051 local terms energy: -171.358839 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -577.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853039 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -154.749 Base-Backbone interact. energy: -1.022 local terms energy: -145.203322 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.768 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: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -555.801239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.801239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022394 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.353 local terms energy: -148.397145 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.445 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -555.452549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.452549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057380 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.570 local terms energy: -147.146351 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -538.165797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.040927 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.319 local terms energy: -138.749055 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -527.736261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039213 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -149.834 Base-Backbone interact. energy: -1.083 local terms energy: -118.136909 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -534.924828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.283691 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.528 local terms energy: -128.596088 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -496.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.955327 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -138.819 Base-Backbone interact. energy: 1.751 local terms energy: -122.987669 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -512.881730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891028 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -141.149 Base-Backbone interact. energy: 0.946 local terms energy: -140.908553 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -457.340981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.340981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195919 (E_RNA) where: Base-Base interactions energy: -337.420 where: short stacking energy: -122.590 Base-Backbone interact. energy: 2.728 local terms energy: -126.348258 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.301718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410280 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.052 local terms energy: -161.733115 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -569.898318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501613 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -150.950 Base-Backbone interact. energy: 0.598 local terms energy: -151.782172 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -567.437242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.437242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807189 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.940 local terms energy: -148.162185 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -545.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.072225 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -143.789 Base-Backbone interact. energy: 2.921 local terms energy: -140.378129 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -544.001961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.001961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528878 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -144.743 Base-Backbone interact. energy: 1.583 local terms energy: -142.697356 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -529.051921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013516 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.644 local terms energy: -136.666011 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -527.008431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.008431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732434 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -144.590 Base-Backbone interact. energy: -1.415 local terms energy: -132.913383 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -41.933 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -510.752186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.285315 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.769 local terms energy: -134.718237 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -499.019957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.019957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062766 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -131.470 Base-Backbone interact. energy: 0.738 local terms energy: -132.772763 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -448.561348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.561348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.482194 (E_RNA) where: Base-Base interactions energy: -331.655 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.434 local terms energy: -121.393400 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -600.175864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375483 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.003 local terms energy: -165.406956 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -573.539084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808761 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -158.798 Base-Backbone interact. energy: 3.484 local terms energy: -153.914550 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -563.418029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.972567 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.742 local terms energy: -156.909447 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -41.376 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -551.824519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989686 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.594 local terms energy: -140.745511 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -39.446 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -543.727394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387629 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.366 local terms energy: -141.637291 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.112 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -560.290658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.370101 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.133 local terms energy: -150.195520 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -42.404 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -534.283481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.025072 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.580 local terms energy: -134.908618 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -40.475 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -515.543630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.543630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379179 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -139.079 Base-Backbone interact. energy: 4.217 local terms energy: -135.743532 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -40.872 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: 169 Temperature: 1.300000 Total energy: -503.802443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.802443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.577100 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -130.167 Base-Backbone interact. energy: -1.544 local terms energy: -140.122093 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -457.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.081226 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -127.303 Base-Backbone interact. energy: -0.214 local terms energy: -118.667899 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -600.427259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453978 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.006 local terms energy: -161.956669 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.027 (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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -567.347207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886856 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -150.238 Base-Backbone interact. energy: 0.297 local terms energy: -152.690061 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -40.795 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -574.933670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353138 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -152.520 Base-Backbone interact. energy: 2.925 local terms energy: -154.313429 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.419 (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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -552.567523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187653 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -141.150 Base-Backbone interact. energy: 1.437 local terms energy: -149.907413 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -41.549 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: 170 Temperature: 1.100000 Total energy: -557.324467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659679 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -147.952 Base-Backbone interact. energy: -1.363 local terms energy: -142.220597 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -540.956119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.956119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.360857 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.761 local terms energy: -139.835746 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -541.678075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311537 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -143.950 Base-Backbone interact. energy: -0.843 local terms energy: -136.107003 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -538.909655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655410 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -140.402 Base-Backbone interact. energy: 0.628 local terms energy: -140.141794 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -488.246252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.246252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.419976 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.507 local terms energy: -119.644264 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -446.472536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.472536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.362474 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -113.720 Base-Backbone interact. energy: 0.079 local terms energy: -134.878559 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -600.248045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.606701 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.158 local terms energy: -163.745859 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -573.381958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197993 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.642 local terms energy: -152.989763 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -42.404 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -568.614326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944745 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.334 local terms energy: -148.036846 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -40.905 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -559.569624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915862 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.318 local terms energy: -145.315830 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -41.451 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -547.336511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798603 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -147.748 Base-Backbone interact. energy: 0.116 local terms energy: -145.280626 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -40.017 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -544.822765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158577 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -149.110 Base-Backbone interact. energy: 0.298 local terms energy: -137.125279 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -521.247069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696550 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -133.995 Base-Backbone interact. energy: -1.202 local terms energy: -142.918491 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -535.516895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.516895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288170 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -141.320 Base-Backbone interact. energy: 0.711 local terms energy: -140.385378 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -472.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.139661 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -127.030 Base-Backbone interact. energy: 0.400 local terms energy: -129.254288 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -464.470719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.470719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.767151 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -128.647 Base-Backbone interact. energy: 1.839 local terms energy: -123.196707 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -36.166 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -582.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874435 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -158.801 Base-Backbone interact. energy: 0.856 local terms energy: -153.500585 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -599.921936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242928 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.025 local terms energy: -157.772965 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -570.123214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912332 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.516 local terms energy: -148.392553 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -565.723798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270948 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -150.836 Base-Backbone interact. energy: 0.263 local terms energy: -155.690894 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -546.498370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545651 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.954 local terms energy: -146.067915 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -38.682 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -531.770808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.770808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.877095 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -141.222 Base-Backbone interact. energy: -0.002 local terms energy: -146.730468 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -39.249 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -533.929556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006923 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -141.941 Base-Backbone interact. energy: 0.211 local terms energy: -142.980057 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -37.385 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -524.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.351848 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -139.896 Base-Backbone interact. energy: 1.811 local terms energy: -134.689500 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -450.145923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843869 (E_RNA) where: Base-Base interactions energy: -342.288 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.694 local terms energy: -108.861470 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -479.064632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966861 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -126.812 Base-Backbone interact. energy: 0.997 local terms energy: -120.160761 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -33.607 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -575.755392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098862 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.145 local terms energy: -153.953272 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -41.376 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -564.491879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160942 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -146.242 Base-Backbone interact. energy: -1.232 local terms energy: -152.569684 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286758 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.553186 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -546.705819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.718484 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.513 local terms energy: -135.362889 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -544.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715083 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -140.508 Base-Backbone interact. energy: 0.871 local terms energy: -153.241060 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.496 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -542.847759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.207489 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.110 local terms energy: -136.489227 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.372 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -529.830568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.830568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315887 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -142.840 Base-Backbone interact. energy: -1.648 local terms energy: -140.455615 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -481.766852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436839 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -124.145 Base-Backbone interact. energy: 1.424 local terms energy: -122.181592 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -485.303928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.303928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.504457 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.381 local terms energy: -128.217778 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -482.318444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.318444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.015776 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.144 local terms energy: -107.962016 where: bonds (distance) C4'-P energy: -9.038 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -36.921 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -580.575635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957123 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.700 local terms energy: -155.795563 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.381 (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: 174 Temperature: 0.950000 Total energy: -579.142758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863240 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.396 local terms energy: -160.657442 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -35.850 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -582.510420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319573 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.031 local terms energy: -155.861253 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -543.324368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.324368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352441 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -139.442 Base-Backbone interact. energy: 6.827 local terms energy: -154.856410 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -540.946750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.094196 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -151.037 Base-Backbone interact. energy: 0.887 local terms energy: -138.585024 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -544.821332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.821332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638605 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -142.846 Base-Backbone interact. energy: -1.653 local terms energy: -151.243242 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -522.318405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.318405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.277029 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.196 local terms energy: -138.910988 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -483.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754620 (E_RNA) where: Base-Base interactions energy: -355.213 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.784 local terms energy: -131.499181 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -526.077787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.778644 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.190 local terms energy: -145.304872 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -473.521533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.521533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.900346 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -135.388 Base-Backbone interact. energy: 0.021 local terms energy: -121.364910 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -581.045138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348989 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.319 local terms energy: -153.279233 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -587.364711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744037 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.004 local terms energy: -154.079461 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -48.402 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -577.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695905 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.649 local terms energy: -157.943597 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -552.513723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853452 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.596 local terms energy: -144.541194 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -550.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.154755 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.100 local terms energy: -136.247752 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -552.927292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.927292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298019 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.608 local terms energy: -155.201825 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -39.749 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -537.168051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497682 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -144.660 Base-Backbone interact. energy: 0.010 local terms energy: -136.730567 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.329 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: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -487.996261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.996261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809011 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.561 local terms energy: -133.236443 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -512.260248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282764 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -140.482 Base-Backbone interact. energy: -1.489 local terms energy: -138.264705 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -487.189061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341482 (E_RNA) where: Base-Base interactions energy: -365.286 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.775 local terms energy: -125.279804 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -37.507 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -585.258093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.258093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788619 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.319 local terms energy: -158.728083 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -42.422 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -585.824776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005265 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.183 local terms energy: -154.732871 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -565.971215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819484 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -156.072 Base-Backbone interact. energy: 2.873 local terms energy: -143.885168 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -39.672 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -560.592826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773339 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.318 local terms energy: -145.886740 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -549.641793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510688 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -148.349 Base-Backbone interact. energy: -1.655 local terms energy: -143.740631 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.100729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564617 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -145.502 Base-Backbone interact. energy: 4.858 local terms energy: -140.820857 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -530.156672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049915 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.234 local terms energy: -132.512139 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -496.158521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.927669 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -143.241 Base-Backbone interact. energy: -1.328 local terms energy: -124.166563 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 4.769 (S_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: 176 Temperature: 1.300000 Total energy: -514.831215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.639781 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -134.640 Base-Backbone interact. energy: 1.724 local terms energy: -133.294554 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -459.938128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.938128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.796284 (E_RNA) where: Base-Base interactions energy: -359.547 where: short stacking energy: -131.391 Base-Backbone interact. energy: 3.851 local terms energy: -106.100750 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -577.582790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464979 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.533 local terms energy: -152.979049 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -582.591093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284216 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.237 local terms energy: -152.630185 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -565.945210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286864 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -151.681 Base-Backbone interact. energy: 0.262 local terms energy: -142.158833 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -557.860146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233295 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.597 local terms energy: -138.998119 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -542.199140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108391 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -150.164 Base-Backbone interact. energy: 1.927 local terms energy: -141.784771 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -39.622 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: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -552.100652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280930 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.472 local terms energy: -156.651715 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -525.442502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614111 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -150.178 Base-Backbone interact. energy: 2.335 local terms energy: -140.758831 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -522.247065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.247065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742733 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.489 local terms energy: -128.550975 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -486.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.500824 (E_RNA) where: Base-Base interactions energy: -363.782 where: short stacking energy: -132.053 Base-Backbone interact. energy: 4.542 local terms energy: -136.261179 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 8.546 (S_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: -474.261800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.261800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680792 (E_RNA) where: Base-Base interactions energy: -360.205 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.223 local terms energy: -117.252082 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 3.419 (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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -584.805093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967210 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -154.377 Base-Backbone interact. energy: -1.681 local terms energy: -153.090880 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -576.953245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113186 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.168 local terms energy: -147.975731 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -563.498853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946810 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -154.687 Base-Backbone interact. energy: 0.258 local terms energy: -146.437643 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -547.903664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105280 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.717 local terms energy: -145.649563 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -536.996248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709337 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -144.057 Base-Backbone interact. energy: 0.876 local terms energy: -144.962943 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -537.762833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.762833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682476 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -148.141 Base-Backbone interact. energy: 3.349 local terms energy: -144.163282 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -527.799320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048769 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -150.157 Base-Backbone interact. energy: 2.613 local terms energy: -134.271096 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -519.834941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.834941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952502 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.230 local terms energy: -135.001943 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -40.371 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -500.235039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.235039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544844 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -141.768 Base-Backbone interact. energy: -1.376 local terms energy: -127.381283 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -492.863459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.608422 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.715 local terms energy: -131.271219 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -36.512 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318225 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -156.597 Base-Backbone interact. energy: 1.925 local terms energy: -159.034586 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -588.364873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487667 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.136 local terms energy: -157.171857 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -572.831324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448393 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -154.343 Base-Backbone interact. energy: 0.595 local terms energy: -149.042640 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -40.873 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: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -564.249848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.249848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045072 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -151.966 Base-Backbone interact. energy: 0.022 local terms energy: -155.192418 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -42.167 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -543.467371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.120553 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.464 local terms energy: -135.175482 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -529.667533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445622 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -139.593 Base-Backbone interact. energy: -1.273 local terms energy: -129.381652 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -540.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458981 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -149.827 Base-Backbone interact. energy: 2.092 local terms energy: -145.360845 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -43.117 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -505.054817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.054817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728092 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -134.966 Base-Backbone interact. energy: 1.212 local terms energy: -125.866582 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -507.326951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.326951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351293 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.985 local terms energy: -135.707947 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -34.873 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -481.948776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.928594 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.027 local terms energy: -129.612981 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -589.659801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266550 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -158.888 Base-Backbone interact. energy: -1.367 local terms energy: -159.480002 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -595.269794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627410 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.005 local terms energy: -159.406480 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -568.780948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303029 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.634 local terms energy: -160.905384 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -553.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943826 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -151.455 Base-Backbone interact. energy: -1.110 local terms energy: -139.780740 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -537.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788186 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.536 local terms energy: -141.454310 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -543.709199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.709199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.767450 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.003 local terms energy: -136.720990 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.412 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -524.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.288349 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -141.964 Base-Backbone interact. energy: 1.605 local terms energy: -143.195254 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -40.151 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -524.109876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.686227 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.280 local terms energy: -136.450490 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -40.267 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -491.790237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.790237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212598 (E_RNA) where: Base-Base interactions energy: -364.200 where: short stacking energy: -138.059 Base-Backbone interact. energy: -1.621 local terms energy: -128.391326 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -500.639703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.639703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.180714 (E_RNA) where: Base-Base interactions energy: -376.951 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.048 local terms energy: -127.277717 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -584.637047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017689 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.082 local terms energy: -155.050475 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -585.837704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.837704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073146 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.003 local terms energy: -152.722075 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -567.664356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048470 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -149.670 Base-Backbone interact. energy: 1.628 local terms energy: -160.077644 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -548.399440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878280 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -148.770 Base-Backbone interact. energy: 0.040 local terms energy: -140.049129 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -547.717820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.717820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977056 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -145.604 Base-Backbone interact. energy: 0.931 local terms energy: -155.900724 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -538.369195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523854 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -142.684 Base-Backbone interact. energy: -1.246 local terms energy: -135.685461 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.478 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -528.474112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955967 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -148.201 Base-Backbone interact. energy: 0.697 local terms energy: -125.164481 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -519.259928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.010766 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -141.288 Base-Backbone interact. energy: -1.060 local terms energy: -134.413358 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.862 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -525.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.140478 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -148.428 Base-Backbone interact. energy: 0.247 local terms energy: -138.189798 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.919 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: 181 Temperature: 1.350000 Total energy: -501.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328482 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.843 local terms energy: -135.596995 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -595.607756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867369 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.010 local terms energy: -157.219934 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -580.835822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063652 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -162.853 Base-Backbone interact. energy: 0.409 local terms energy: -151.072158 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -42.336 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -546.574610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.574610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250167 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -144.960 Base-Backbone interact. energy: -1.303 local terms energy: -145.084427 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -561.426694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326195 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -150.477 Base-Backbone interact. energy: 0.055 local terms energy: -146.641962 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -546.262122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854359 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.300 local terms energy: -145.892445 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -537.181846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219394 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -152.416 Base-Backbone interact. energy: 1.566 local terms energy: -135.259839 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -536.340732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972082 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.193 local terms energy: -136.039718 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -40.388 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -503.317174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.348058 (E_RNA) where: Base-Base interactions energy: -377.235 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.477 local terms energy: -126.635743 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -508.079133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.079133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.356548 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.138 local terms energy: -140.577167 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.951 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -494.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.382818 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -142.398 Base-Backbone interact. energy: -0.803 local terms energy: -121.513349 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.303208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.303208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454332 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.006 local terms energy: -160.079808 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -581.218872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.218872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537026 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -154.924 Base-Backbone interact. energy: 1.051 local terms energy: -153.840163 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -40.444 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -555.787374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527031 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -151.692 Base-Backbone interact. energy: 4.226 local terms energy: -144.893272 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. 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: -555.814210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237773 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -148.147 Base-Backbone interact. energy: 3.341 local terms energy: -142.779968 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.424 (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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -546.604450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539261 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -146.545 Base-Backbone interact. energy: -1.212 local terms energy: -139.344983 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -529.776413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620720 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -144.222 Base-Backbone interact. energy: 6.635 local terms energy: -139.349895 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -556.503899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001134 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.817 local terms energy: -136.222370 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -506.363546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.631567 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -142.068 Base-Backbone interact. energy: 0.350 local terms energy: -125.160288 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -505.171268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.171268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.045854 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -137.000 Base-Backbone interact. energy: -2.413 local terms energy: -134.738392 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -506.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.435153 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -136.850 Base-Backbone interact. energy: -1.140 local terms energy: -130.655970 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -38.525 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -611.308260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.308260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564037 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -166.440474 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -569.745972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106037 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -152.415 Base-Backbone interact. energy: -2.444 local terms energy: -146.634366 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -41.549 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -561.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352877 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -150.204 Base-Backbone interact. energy: 0.705 local terms energy: -142.278602 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -556.186963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156052 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.234 local terms energy: -142.746762 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -555.336991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.336991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225663 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -147.488 Base-Backbone interact. energy: 1.493 local terms energy: -153.099562 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -541.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.678882 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -143.406 Base-Backbone interact. energy: -1.156 local terms energy: -149.664939 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -531.891558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237914 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -145.302 Base-Backbone interact. energy: -1.183 local terms energy: -135.875228 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -501.153255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187822 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.674 local terms energy: -128.102565 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.035 (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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -509.624509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.186013 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -140.919 Base-Backbone interact. energy: 1.948 local terms energy: -125.321631 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.546 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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -513.261715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.791479 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -141.151 Base-Backbone interact. energy: 3.053 local terms energy: -129.152652 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.877 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -601.430352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.499361 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -158.726131 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -559.830681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547397 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -153.222 Base-Backbone interact. energy: 1.465 local terms energy: -140.742651 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -38.631 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -565.166041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861906 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -154.007 Base-Backbone interact. energy: -2.123 local terms energy: -152.180988 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -547.202737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.202737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924102 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -142.607 Base-Backbone interact. energy: 0.403 local terms energy: -142.167034 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -547.874267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713665 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.794 local terms energy: -140.935013 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -539.961265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.961265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541661 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -144.883 Base-Backbone interact. energy: 0.134 local terms energy: -133.634394 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -525.563606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.563606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069646 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.080 local terms energy: -125.779451 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -513.757412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.757412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122403 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.765 local terms energy: -133.982420 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -528.874204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.874204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.189733 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -147.975 Base-Backbone interact. energy: 2.052 local terms energy: -135.500190 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -472.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513514 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.517 local terms energy: -122.933438 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.597861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791393 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.004 local terms energy: -164.766821 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.044 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -568.836220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.836220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.280245 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -149.864 Base-Backbone interact. energy: 0.434 local terms energy: -149.446538 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -40.215 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -562.323131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266625 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.837 local terms energy: -149.140559 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -557.447148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299704 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.526 local terms energy: -150.727085 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -536.967049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014469 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -149.599 Base-Backbone interact. energy: -1.394 local terms energy: -136.362707 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -538.235740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.631930 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.201 local terms energy: -139.915520 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -520.446951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790966 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -142.785 Base-Backbone interact. energy: 0.859 local terms energy: -141.190931 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -500.858974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944160 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.523 local terms energy: -122.052174 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -37.898 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -504.519323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487858 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -132.933 Base-Backbone interact. energy: 1.436 local terms energy: -131.662022 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -491.931668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.346701 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.863 local terms energy: -133.715949 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.570444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.731083 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.043 local terms energy: -166.095302 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.931 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -567.120354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102947 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -150.480 Base-Backbone interact. energy: 2.467 local terms energy: -155.694820 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -557.445737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891150 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -147.644 Base-Backbone interact. energy: 0.869 local terms energy: -136.096068 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -35.608 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -561.600077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341942 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -152.323 Base-Backbone interact. energy: 0.867 local terms energy: -152.009994 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -41.257 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -564.725699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795647 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -152.033 Base-Backbone interact. energy: 0.509 local terms energy: -151.222321 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -545.883121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125254 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.335 local terms energy: -129.585336 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -528.555446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.555446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253585 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -149.174 Base-Backbone interact. energy: 1.199 local terms energy: -126.847521 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.698 (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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -511.043064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181848 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.270 local terms energy: -133.494009 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -506.182711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317155 (E_RNA) where: Base-Base interactions energy: -372.009 where: short stacking energy: -135.996 Base-Backbone interact. energy: 0.837 local terms energy: -137.473169 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -508.665848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.809518 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -141.361 Base-Backbone interact. energy: 4.959 local terms energy: -128.153076 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.590 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -615.720902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.720902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.205839 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -171.332064 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -570.149263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933663 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.900 local terms energy: -146.897917 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -564.308641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688992 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.685 local terms energy: -144.834406 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.782 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -563.769632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967209 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.605 local terms energy: -151.901244 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -38.992 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -543.134583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784999 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -156.259 Base-Backbone interact. energy: 0.451 local terms energy: -132.163048 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -542.382261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802882 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -149.545 Base-Backbone interact. energy: 2.548 local terms energy: -135.351541 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -518.328619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.690160 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -146.967 Base-Backbone interact. energy: 0.987 local terms energy: -133.112210 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.608366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.608366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389780 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.301 local terms energy: -136.594180 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -40.429 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -514.303710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.303710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.868260 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.657 local terms energy: -133.361758 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -494.793070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.793070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023144 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -136.120 Base-Backbone interact. energy: 0.004 local terms energy: -130.701715 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.141888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309946 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -167.503677 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.973 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -570.491740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773363 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.264 local terms energy: -154.907100 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -42.151 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -559.512020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.081571 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.939 local terms energy: -147.212566 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -551.824579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279787 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -150.803 Base-Backbone interact. energy: 0.258 local terms energy: -142.546763 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -553.377346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926681 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -149.355 Base-Backbone interact. energy: -1.477 local terms energy: -145.325232 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -523.420283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.714656 (E_RNA) where: Base-Base interactions energy: -386.639 where: short stacking energy: -139.054 Base-Backbone interact. energy: 0.195 local terms energy: -139.270478 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -526.109380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001814 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -147.916 Base-Backbone interact. energy: 1.754 local terms energy: -130.225525 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.658 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -519.469278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.469278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.898766 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -135.223 Base-Backbone interact. energy: 0.133 local terms energy: -141.980831 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -502.194905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865784 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -134.197 Base-Backbone interact. energy: 1.262 local terms energy: -126.495891 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -500.797972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.735391 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -134.985 Base-Backbone interact. energy: -1.350 local terms energy: -121.009302 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. 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: -609.414239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.414239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701614 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.004 local terms energy: -163.690018 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.180 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -568.558722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217447 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -156.495 Base-Backbone interact. energy: -1.120 local terms energy: -143.677902 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -42.681 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -560.338248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027479 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.798 local terms energy: -143.777084 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -38.211 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -554.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482241 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -152.970 Base-Backbone interact. energy: 1.245 local terms energy: -148.418683 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -533.852470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322408 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -138.637 Base-Backbone interact. energy: 0.889 local terms energy: -137.348848 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -542.650005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.650005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.676675 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.822 local terms energy: -133.899355 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -515.510959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.510959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750978 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -140.367 Base-Backbone interact. energy: 0.122 local terms energy: -136.512389 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -519.177119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.177119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.122647 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -146.100 Base-Backbone interact. energy: 1.345 local terms energy: -125.690922 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -483.716965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.716965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.181225 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -132.977 Base-Backbone interact. energy: 1.509 local terms energy: -131.660460 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -493.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107430 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -136.317 Base-Backbone interact. energy: -1.084 local terms energy: -124.179477 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -615.673461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.809983 (E_RNA) where: Base-Base interactions energy: -455.397 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.008 local terms energy: -160.404706 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -567.453082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709844 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -147.995 Base-Backbone interact. energy: 0.828 local terms energy: -147.886092 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -39.389 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -563.572328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718196 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -153.442 Base-Backbone interact. energy: 1.086 local terms energy: -153.363701 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -556.232180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685632 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.805 local terms energy: -150.453720 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -41.574 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -545.608721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.608721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.640797 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -134.347 Base-Backbone interact. energy: -1.489 local terms energy: -159.994818 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -534.535230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.535230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429818 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.553 local terms energy: -135.484199 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.895 (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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -520.759028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055355 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -141.470 Base-Backbone interact. energy: -2.379 local terms energy: -138.513139 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -525.403209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042797 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -144.980 Base-Backbone interact. energy: 0.754 local terms energy: -132.640071 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -38.768 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: 191 Temperature: 1.300000 Total energy: -475.746059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.750199 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.412 local terms energy: -111.581520 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -481.895428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.935492 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -127.780 Base-Backbone interact. energy: -1.405 local terms energy: -121.303244 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -617.807484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.807484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.940155 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.002 local terms energy: -171.012891 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.155 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -567.768086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101711 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.705 local terms energy: -134.018007 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -38.749 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -567.389569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.769201 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -151.385 Base-Backbone interact. energy: 3.501 local terms energy: -152.849124 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.569 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -549.408968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.583280 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.596 local terms energy: -146.067186 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -537.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006130 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -145.456 Base-Backbone interact. energy: 1.836 local terms energy: -146.788177 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 2.414 (S_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: -529.558088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.918130 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.243 local terms energy: -125.603831 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -41.652 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -527.787195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.356908 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -131.201 Base-Backbone interact. energy: -0.845 local terms energy: -136.059992 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -37.709 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -517.283445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.662564 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -144.104 Base-Backbone interact. energy: 1.675 local terms energy: -124.829097 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -39.927 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -504.481544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.481544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.133881 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -135.050 Base-Backbone interact. energy: 4.934 local terms energy: -128.254826 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -461.479157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.479157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.393823 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.053 local terms energy: -108.563807 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.202256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512844 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.005 local terms energy: -167.229847 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -570.902663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.645996 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.328 local terms energy: -151.669139 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -38.350 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -563.569648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398056 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -152.219 Base-Backbone interact. energy: -1.536 local terms energy: -146.906207 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -39.596 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -557.957473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562648 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -156.188 Base-Backbone interact. energy: 0.203 local terms energy: -141.666081 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -40.331 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -557.800678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101988 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.977 local terms energy: -144.904375 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -534.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832689 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.121 local terms energy: -134.254579 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -527.023198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.023198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.720301 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.258 local terms energy: -122.762426 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -38.378 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -498.726068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.726068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289462 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.737 local terms energy: -125.663415 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -514.583064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389215 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -145.925 Base-Backbone interact. energy: 0.741 local terms energy: -122.861612 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -486.080200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.080200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604834 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -135.213 Base-Backbone interact. energy: 0.289 local terms energy: -117.683367 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.504242 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.214 local terms energy: -169.606830 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.733 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -576.665036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187319 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -150.507 Base-Backbone interact. energy: 0.461 local terms energy: -157.181318 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -41.185 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -554.040762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.040762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485652 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -151.520 Base-Backbone interact. energy: 0.819 local terms energy: -146.526152 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.699 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -553.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562949 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -147.922 Base-Backbone interact. energy: 1.854 local terms energy: -148.937362 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.591 (S_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: 194 Temperature: 1.100000 Total energy: -550.450660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068999 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -143.483 Base-Backbone interact. energy: 3.785 local terms energy: -150.913877 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -531.167098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.167098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061444 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -147.899 Base-Backbone interact. energy: -1.754 local terms energy: -137.554246 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -514.502027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.502027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484785 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.159 local terms energy: -134.518701 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -514.455733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966787 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.250 local terms energy: -130.574110 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -40.464 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -487.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.837337 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -136.275 Base-Backbone interact. energy: 1.389 local terms energy: -117.000041 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 2.194 (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: 194 Temperature: 1.350000 Total energy: -500.722044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.722044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009927 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -139.450 Base-Backbone interact. energy: 3.859 local terms energy: -127.397941 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -603.419534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525447 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.002 local terms energy: -158.785761 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -571.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382254 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.112 local terms energy: -143.312841 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -560.560773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909766 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.519 local terms energy: -154.471460 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -41.358 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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -567.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391729 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.525 local terms energy: -151.492204 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -544.573324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221966 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.338 local terms energy: -141.783318 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -533.930608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.666849 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.096 local terms energy: -141.447006 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -523.146696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.146696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.013736 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.329 local terms energy: -130.856922 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -505.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.136441 (E_RNA) where: Base-Base interactions energy: -371.370 where: short stacking energy: -139.042 Base-Backbone interact. energy: -1.030 local terms energy: -141.736083 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -513.044541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.126976 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.529 local terms energy: -136.799876 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -518.755885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590924 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -146.129 Base-Backbone interact. energy: 4.073 local terms energy: -136.050324 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.798908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086116 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.001 local terms energy: -161.658315 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -563.382175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.382175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388502 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -152.057 Base-Backbone interact. energy: 2.902 local terms energy: -149.699322 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -38.615 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -563.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736739 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.728 local terms energy: -153.249882 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -42.122 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -548.318052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633456 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -146.209 Base-Backbone interact. energy: 2.285 local terms energy: -144.340488 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -41.171 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -538.140606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.140606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354944 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -155.271 Base-Backbone interact. energy: 1.538 local terms energy: -140.644202 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -522.292442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.485138 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.979 local terms energy: -143.354147 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -518.540205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546554 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -144.874 Base-Backbone interact. energy: 1.679 local terms energy: -128.745927 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.666651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.552650 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -148.254 Base-Backbone interact. energy: 0.938 local terms energy: -132.831458 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 3.886 (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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -510.150843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.302485 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -141.324 Base-Backbone interact. energy: 2.097 local terms energy: -142.212030 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 5.152 (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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -494.034558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646578 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.490 local terms energy: -123.488877 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -600.711911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.921870 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.001 local terms energy: -163.325187 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.189 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -578.245328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572292 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.565 local terms energy: -152.067679 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -551.592051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001272 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -139.167 Base-Backbone interact. energy: 0.925 local terms energy: -150.933220 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -550.702362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879280 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -147.846 Base-Backbone interact. energy: 0.908 local terms energy: -146.594330 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -518.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.717311 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -139.751 Base-Backbone interact. energy: 0.717 local terms energy: -134.241162 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -527.749986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.749986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.285382 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.246 local terms energy: -144.208777 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.106 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -506.450148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620982 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -143.333 Base-Backbone interact. energy: 0.725 local terms energy: -125.589127 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -516.906369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.600881 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -138.855 Base-Backbone interact. energy: 0.283 local terms energy: -125.911709 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -498.931656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.931656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.543505 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.378 local terms energy: -126.674954 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -494.693641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.570529 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.711 local terms energy: -116.470775 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -35.844 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -562.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411813 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -148.359 Base-Backbone interact. energy: 5.130 local terms energy: -151.169944 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -617.452575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.452575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.581140 (E_RNA) where: Base-Base interactions energy: -452.815 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.002 local terms energy: -164.763349 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -49.639 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -558.859376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201560 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.290 local terms energy: -148.323143 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -558.251088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371029 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -143.858 Base-Backbone interact. energy: 0.956 local terms energy: -146.563882 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -534.193011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.792783 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -140.901 Base-Backbone interact. energy: 0.535 local terms energy: -140.656564 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.309 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.141774 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -138.050 Base-Backbone interact. energy: -0.433 local terms energy: -141.908771 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -525.597552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603535 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -140.878 Base-Backbone interact. energy: 1.726 local terms energy: -141.484158 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -511.979116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172225 (E_RNA) where: Base-Base interactions energy: -378.399 where: short stacking energy: -134.181 Base-Backbone interact. energy: 0.697 local terms energy: -135.470129 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -507.508438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008960 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -143.448 Base-Backbone interact. energy: 0.004 local terms energy: -134.744133 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -501.788066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794684 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -135.008 Base-Backbone interact. energy: -1.466 local terms energy: -145.008022 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -41.265 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -575.162517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.486485 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.699 local terms energy: -158.017824 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207267 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.000 local terms energy: -159.482521 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -558.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935509 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.112 local terms energy: -142.847268 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -551.410767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294143 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.195 local terms energy: -152.577372 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.733 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -542.935571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.935571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304787 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.066 local terms energy: -146.462916 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.206 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -525.092239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001215 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -145.762 Base-Backbone interact. energy: -1.889 local terms energy: -132.758914 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -527.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641324 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.614 local terms energy: -131.001748 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -39.533 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -530.940122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992692 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.317 local terms energy: -140.673713 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -38.708 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -512.100064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572919 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.568 local terms energy: -126.286434 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -494.748939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.095341 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -127.818 Base-Backbone interact. energy: 0.217 local terms energy: -141.001622 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.108151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310812 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.003 local terms energy: -161.031742 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.987 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -563.721013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985688 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.784 local terms energy: -145.001178 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -560.658421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548847 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -146.773 Base-Backbone interact. energy: 1.323 local terms energy: -147.678163 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -552.393799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.295024 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.727 local terms energy: -138.877539 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -539.510931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067232 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -148.961 Base-Backbone interact. energy: 2.559 local terms energy: -140.438049 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -40.905 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -532.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284603 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -150.625 Base-Backbone interact. energy: 0.605 local terms energy: -128.253844 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -521.512569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046886 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -146.477 Base-Backbone interact. energy: 0.206 local terms energy: -126.531514 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.843 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -533.128830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.128830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026304 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.521 local terms energy: -133.411074 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -40.444 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -527.222947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256711 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.784 local terms energy: -142.921876 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -515.393843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390889 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -140.692 Base-Backbone interact. energy: 0.661 local terms energy: -124.563033 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -603.069774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555710 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.000 local terms energy: -167.892796 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -556.201961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827308 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.074 local terms energy: -147.157637 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -562.367629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964881 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.651 local terms energy: -151.458243 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -552.836779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033946 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -151.961 Base-Backbone interact. energy: 2.196 local terms energy: -138.218277 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -42.286 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: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -546.285627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067016 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -144.286 Base-Backbone interact. energy: 1.339 local terms energy: -149.628272 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -38.094 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -539.612359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029415 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.540 local terms energy: -134.704326 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -525.729080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.453339 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -149.021 Base-Backbone interact. energy: 2.188 local terms energy: -127.461992 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -516.055911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.168601 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -145.775 Base-Backbone interact. energy: 0.714 local terms energy: -136.772277 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -515.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.901859 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.498 local terms energy: -139.293721 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -41.845 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -499.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474758 (E_RNA) where: Base-Base interactions energy: -369.785 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.870 local terms energy: -130.819450 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -37.920 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.204741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472229 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.240 local terms energy: -162.428319 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -563.533506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.533506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046421 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.060 local terms energy: -158.431639 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -562.052082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389701 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.575 local terms energy: -145.208815 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -43.119 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -549.550525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843430 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -153.490 Base-Backbone interact. energy: 0.421 local terms energy: -145.273867 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -546.783966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683692 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -150.242 Base-Backbone interact. energy: 1.785 local terms energy: -139.997997 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -38.376 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -525.244253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684972 (E_RNA) where: Base-Base interactions energy: -403.595 where: short stacking energy: -148.573 Base-Backbone interact. energy: -1.004 local terms energy: -124.791109 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -534.461995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.054401 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -145.280 Base-Backbone interact. energy: -1.065 local terms energy: -130.162220 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -505.737657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.233526 (E_RNA) where: Base-Base interactions energy: -381.362 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.467 local terms energy: -126.996421 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.496 (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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -483.404104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488898 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -137.346 Base-Backbone interact. energy: -1.770 local terms energy: -117.024404 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -506.845685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.544368 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -145.793 Base-Backbone interact. energy: 0.095 local terms energy: -129.869674 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.144379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.222819 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.010 local terms energy: -168.097566 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -570.288871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916299 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.498 local terms energy: -146.208842 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.509 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -552.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429743 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.210 local terms energy: -148.619825 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -545.320961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876417 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -148.746 Base-Backbone interact. energy: 1.541 local terms energy: -149.414533 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -540.151171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644297 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -140.510 Base-Backbone interact. energy: -1.833 local terms energy: -143.246482 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -543.952834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511022 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -150.231 Base-Backbone interact. energy: 2.337 local terms energy: -131.985870 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -514.039010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237418 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -134.532 Base-Backbone interact. energy: 0.463 local terms energy: -142.021890 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 5.198 (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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -510.477718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.477718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525274 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -141.310 Base-Backbone interact. energy: 1.131 local terms energy: -130.621494 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -36.631 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -511.579249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.579249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.868217 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -139.481 Base-Backbone interact. energy: 2.922 local terms energy: -134.695114 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -497.644802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.746200 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.095 local terms energy: -130.541794 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.732719 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.002 local terms energy: -165.482735 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -579.054010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122916 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -153.505 Base-Backbone interact. energy: 1.282 local terms energy: -154.037247 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -554.176814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815426 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.087 local terms energy: -141.052500 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -555.940937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335039 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.262 local terms energy: -144.696209 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -41.024 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -553.808081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220460 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.665 local terms energy: -142.171437 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -533.753504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.753504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.651150 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -147.942 Base-Backbone interact. energy: 4.304 local terms energy: -146.756400 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -510.293177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.293177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678713 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -144.433 Base-Backbone interact. energy: -1.223 local terms energy: -135.406519 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -523.560384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.645551 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -149.716 Base-Backbone interact. energy: -1.050 local terms energy: -123.783473 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -496.416390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.903627 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -133.084 Base-Backbone interact. energy: 1.572 local terms energy: -128.838315 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -39.038 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -508.037647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.037647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.170839 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -138.473 Base-Backbone interact. energy: 5.023 local terms energy: -133.305237 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -618.681306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.681306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.791960 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.002 local terms energy: -173.152411 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -557.412735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.412735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315350 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.727 local terms energy: -137.995371 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -563.686636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.607842 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -151.857 Base-Backbone interact. energy: 0.441 local terms energy: -144.470190 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -550.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839098 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.371 local terms energy: -138.005634 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -42.129 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: 205 Temperature: 1.100000 Total energy: -557.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560834 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.160 local terms energy: -138.819487 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -534.753216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692506 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -144.237 Base-Backbone interact. energy: 1.901 local terms energy: -135.737006 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -42.212 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -531.518232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.518232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608799 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -142.862 Base-Backbone interact. energy: 0.228 local terms energy: -142.471281 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -531.345857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.345857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287036 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -145.698 Base-Backbone interact. energy: 0.896 local terms energy: -137.783397 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -512.524432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.134841 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -137.334 Base-Backbone interact. energy: 1.962 local terms energy: -138.253059 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -527.001626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474320 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.473 local terms energy: -120.485061 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -38.364 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -612.220794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422566 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.164 local terms energy: -171.420742 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -581.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681230 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -152.288 Base-Backbone interact. energy: 0.335 local terms energy: -159.685582 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -39.733 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -556.981061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268919 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -156.810 Base-Backbone interact. energy: 0.035 local terms energy: -142.181772 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.590 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -544.980988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.980988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.663630 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -150.500 Base-Backbone interact. energy: -1.006 local terms energy: -131.807240 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -543.809732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846796 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.508 local terms energy: -140.596840 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -540.275621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434498 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -151.675 Base-Backbone interact. energy: 1.504 local terms energy: -126.243157 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -39.866 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -534.741980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.741980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.025348 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -148.833 Base-Backbone interact. energy: 0.439 local terms energy: -125.181711 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -36.334 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -527.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069600 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -141.758 Base-Backbone interact. energy: 9.503 local terms energy: -138.601502 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -42.057 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -509.830165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.830165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158438 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.553 local terms energy: -128.235285 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -490.615331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.615331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406425 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -132.016 Base-Backbone interact. energy: 4.095 local terms energy: -120.583154 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -36.284 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -610.720714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.983987 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.239 local terms energy: -167.997498 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -552.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.856052 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.630 local terms energy: -137.754516 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -38.706 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -563.908957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.908957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184664 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.798 local terms energy: -153.263930 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -565.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090001 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -149.305 Base-Backbone interact. energy: 3.003 local terms energy: -152.935588 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -534.474322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106438 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.672 local terms energy: -141.346388 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -550.216993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328228 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -148.260 Base-Backbone interact. energy: 1.775 local terms energy: -148.873598 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -37.777 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -527.174721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348201 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -143.790 Base-Backbone interact. energy: 0.108 local terms energy: -131.816432 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -519.299393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.348577 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.223 local terms energy: -134.999272 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -515.657407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.657407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100772 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -137.084 Base-Backbone interact. energy: 0.260 local terms energy: -127.429873 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 3.443 (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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -494.178301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.178301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.581113 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -126.577 Base-Backbone interact. energy: 3.571 local terms energy: -133.245408 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 1.403 (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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.732604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176032 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.122 local terms energy: -158.579111 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -569.331128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053098 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -154.233 Base-Backbone interact. energy: 1.102 local terms energy: -146.512226 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -565.831829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211465 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.115 local terms energy: -145.334831 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -40.357 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -542.970885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431872 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.928 local terms energy: -145.414331 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -544.714616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025507 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -154.548 Base-Backbone interact. energy: 0.019 local terms energy: -134.558706 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -40.362 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: 208 Temperature: 1.150000 Total energy: -523.173073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010479 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.804 local terms energy: -131.170362 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -37.615 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -519.698298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.698298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.112364 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -146.800 Base-Backbone interact. energy: -1.109 local terms energy: -133.675151 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 3.414 (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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -548.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.035566 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.527 local terms energy: -140.021957 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -41.750 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -501.963119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.219393 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.815 local terms energy: -120.772029 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -37.669 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -508.234082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177832 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.340 local terms energy: -131.372572 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -37.830 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -605.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.137077 (E_RNA) where: Base-Base interactions energy: -444.406 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.004 local terms energy: -161.727552 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.404 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -569.713790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970338 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.004 local terms energy: -151.600677 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -567.016373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645312 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.703 local terms energy: -145.850345 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.183 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -558.363494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505209 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -156.464 Base-Backbone interact. energy: 1.401 local terms energy: -152.881127 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -41.210 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -525.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.187604 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.382 local terms energy: -147.148616 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -515.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508684 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -149.591 Base-Backbone interact. energy: 0.629 local terms energy: -122.961903 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.137178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065249 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.320 local terms energy: -130.463452 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -517.589408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.589408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632993 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -142.201 Base-Backbone interact. energy: 3.286 local terms energy: -133.260856 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -500.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560260 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -138.428 Base-Backbone interact. energy: 0.993 local terms energy: -131.730498 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -506.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.205568 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -135.029 Base-Backbone interact. energy: 1.519 local terms energy: -144.570096 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -591.862192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038386 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -158.458 Base-Backbone interact. energy: -1.439 local terms energy: -153.394509 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -42.288 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.536809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734177 (E_RNA) where: Base-Base interactions energy: -440.560 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.002 local terms energy: -163.171298 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -51.080 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: 210 Temperature: 1.000000 Total energy: -565.043837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438626 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.531 local terms energy: -141.186284 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -39.371 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -556.998264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311458 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -152.551 Base-Backbone interact. energy: 2.238 local terms energy: -145.408948 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -533.443455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960899 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -144.022 Base-Backbone interact. energy: 0.483 local terms energy: -146.453430 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 4.517 (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: 210 Temperature: 1.150000 Total energy: -541.810710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.810710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.606469 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -142.766 Base-Backbone interact. energy: 0.077 local terms energy: -148.359864 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -520.730315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.730315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.195482 (E_RNA) where: Base-Base interactions energy: -385.794 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.020 local terms energy: -136.381088 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -525.558599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.558599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895892 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -145.088 Base-Backbone interact. energy: 3.829 local terms energy: -123.854309 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -497.986822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.986822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949715 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.332 local terms energy: -131.967708 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -503.561176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207342 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.370 local terms energy: -120.393137 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.646 (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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -583.884702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142929 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -160.236 Base-Backbone interact. energy: 0.098 local terms energy: -150.092993 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -598.715878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875171 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.007 local terms energy: -161.438134 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.029 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: 211 Temperature: 1.000000 Total energy: -572.712682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467843 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -149.949 Base-Backbone interact. energy: 0.373 local terms energy: -152.219237 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -41.267 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -556.523278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940122 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.230 local terms energy: -138.538948 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -542.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067942 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -142.678 Base-Backbone interact. energy: 0.322 local terms energy: -151.954642 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.175 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -545.354802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786126 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -152.061 Base-Backbone interact. energy: -1.156 local terms energy: -143.865983 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -534.415755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916066 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.446 local terms energy: -138.268417 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -505.619663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.619663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.398064 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.998 local terms energy: -129.662229 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -515.542589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642087 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.406 local terms energy: -129.992354 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -518.873648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778379 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.846 local terms energy: -132.274672 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -607.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320383 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -166.015487 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.197 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -585.455336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660316 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.026 local terms energy: -159.229787 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -42.973 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -556.634546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743817 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -146.405 Base-Backbone interact. energy: -1.033 local terms energy: -148.542986 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -552.032596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.020243 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -141.442 Base-Backbone interact. energy: 0.010 local terms energy: -146.282581 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -39.463 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -551.473698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.473698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083592 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.864 local terms energy: -149.224790 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -39.472 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -520.922496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383087 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -143.515 Base-Backbone interact. energy: -1.687 local terms energy: -137.026075 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -537.025490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.025490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433064 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.256 local terms energy: -150.760804 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -39.631 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -525.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.292973 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.481 local terms energy: -132.225514 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -494.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373620 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -136.836 Base-Backbone interact. energy: 1.400 local terms energy: -121.590240 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -510.554463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.554463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317143 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -142.787 Base-Backbone interact. energy: -1.457 local terms energy: -128.585263 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656450 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.002 local terms energy: -164.097631 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.953 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: 213 Temperature: 0.950000 Total energy: -575.924126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264653 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -157.779 Base-Backbone interact. energy: 0.744 local terms energy: -150.668254 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -561.470457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750628 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -153.900 Base-Backbone interact. energy: 0.441 local terms energy: -143.074075 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -38.571 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -547.543100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.543100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150919 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.980 local terms energy: -135.444538 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -544.904371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482317 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -150.961 Base-Backbone interact. energy: 1.700 local terms energy: -150.863418 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -41.202 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -535.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554040 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -138.859 Base-Backbone interact. energy: 1.268 local terms energy: -149.307887 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -519.736399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.736399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567102 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.707 local terms energy: -133.973014 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.082489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444070 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -140.013 Base-Backbone interact. energy: 1.686 local terms energy: -134.159828 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -506.909042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.909042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995311 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.824 local terms energy: -124.090012 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -499.428089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.428089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.445012 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -140.059 Base-Backbone interact. energy: -1.252 local terms energy: -123.969634 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -569.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059187 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -153.120 Base-Backbone interact. energy: 1.724 local terms energy: -148.368930 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -605.439094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.562410 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.043 local terms energy: -165.079481 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -569.091391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335956 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -150.786 Base-Backbone interact. energy: 0.117 local terms energy: -146.569468 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -552.773044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.056895 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -149.361 Base-Backbone interact. energy: 0.854 local terms energy: -137.043909 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -539.821377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.117733 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.278 local terms energy: -137.705135 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -542.773159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.773159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459653 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.694 local terms energy: -150.169284 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -508.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.564202 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.245 local terms energy: -119.798663 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -506.496360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.496360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284387 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -138.791 Base-Backbone interact. energy: -1.021 local terms energy: -131.398574 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -504.736243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.890730 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -145.170 Base-Backbone interact. energy: 2.730 local terms energy: -127.425599 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -492.613071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.613071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252898 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -137.621 Base-Backbone interact. energy: -1.018 local terms energy: -126.679545 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -577.054329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917458 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.426 local terms energy: -153.372874 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -39.462 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.402486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716863 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.001 local terms energy: -158.730300 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -571.636344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879616 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -152.824 Base-Backbone interact. energy: 5.338 local terms energy: -147.627547 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -551.562319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671210 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -149.437 Base-Backbone interact. energy: 0.190 local terms energy: -150.732877 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -548.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364415 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -149.611 Base-Backbone interact. energy: 0.693 local terms energy: -146.863945 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -518.965232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547085 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.673 local terms energy: -132.777146 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -520.881597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.881597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907659 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -152.487 Base-Backbone interact. energy: 0.505 local terms energy: -127.235567 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -38.757 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -517.979442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.979442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161737 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.111 local terms energy: -130.894993 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -516.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047355 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -142.681 Base-Backbone interact. energy: 0.297 local terms energy: -125.270563 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.814 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -514.772714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212252 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -144.372 Base-Backbone interact. energy: -1.097 local terms energy: -114.343030 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.582 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -599.706903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869653 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.127 local terms energy: -163.959094 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -572.941942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.525266 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -157.066 Base-Backbone interact. energy: -1.672 local terms energy: -146.309849 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -568.576849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099371 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -158.696 Base-Backbone interact. energy: 0.745 local terms energy: -149.201845 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -557.064639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457774 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.194 local terms energy: -137.868703 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -556.627777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848313 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -155.779 Base-Backbone interact. energy: 3.857 local terms energy: -143.578089 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -535.898164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306328 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -151.213 Base-Backbone interact. energy: 1.490 local terms energy: -139.226437 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -524.917902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074445 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.599 local terms energy: -124.481573 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 2.157 (S_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: 216 Temperature: 1.250000 Total energy: -543.702604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273217 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -152.146 Base-Backbone interact. energy: -1.076 local terms energy: -140.875271 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -38.469 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -533.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321760 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -146.758 Base-Backbone interact. energy: 1.297 local terms energy: -134.771175 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -517.077715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.077715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517112 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.475 local terms energy: -131.121329 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.742 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.415126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636220 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.000 local terms energy: -157.642640 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.320 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: 217 Temperature: 0.950000 Total energy: -577.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174116 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.354 local terms energy: -151.472470 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -555.628082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524993 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.062 local terms energy: -145.088883 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -558.952539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447642 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -153.333 Base-Backbone interact. energy: 1.505 local terms energy: -143.617326 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -42.740 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -532.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331238 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -144.666 Base-Backbone interact. energy: 1.757 local terms energy: -144.220839 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -546.382377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562612 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.281 local terms energy: -143.856908 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -521.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.302122 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -140.571 Base-Backbone interact. energy: -0.012 local terms energy: -136.368503 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -530.596323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.596323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312348 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -152.986 Base-Backbone interact. energy: 1.362 local terms energy: -139.938000 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -506.438263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.438263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128783 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -143.268 Base-Backbone interact. energy: 2.298 local terms energy: -131.840177 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.691 (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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -522.113322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293012 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.394 local terms energy: -129.679416 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.143509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.422284 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -167.629158 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -573.456796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968469 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.570 local terms energy: -151.246649 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -564.499363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988255 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -152.898 Base-Backbone interact. energy: 1.444 local terms energy: -144.580428 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -40.171 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -553.782076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.782076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270048 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -157.852 Base-Backbone interact. energy: 2.510 local terms energy: -141.031835 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -543.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598209 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -142.558 Base-Backbone interact. energy: 0.468 local terms energy: -148.075762 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -40.730 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -533.571668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.734897 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -151.032 Base-Backbone interact. energy: 3.750 local terms energy: -138.915053 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -536.683971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.447248 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.107 local terms energy: -133.129212 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -519.351228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.589411 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.164 local terms energy: -141.925036 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -515.019338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.019338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227258 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -139.070 Base-Backbone interact. energy: 3.856 local terms energy: -128.756065 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -515.044397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.044397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.584541 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -141.210 Base-Backbone interact. energy: 0.933 local terms energy: -127.487856 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.827963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.906039 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -166.550 Base-Backbone interact. energy: 0.685 local terms energy: -157.271843 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -574.131260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626779 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.980 local terms energy: -151.342732 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.820 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -565.383439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.383439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875380 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -150.479 Base-Backbone interact. energy: 1.636 local terms energy: -141.040793 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.011 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -551.669231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301445 (E_RNA) where: Base-Base interactions energy: -408.431 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.326 local terms energy: -144.544534 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -552.225851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793093 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -145.775 Base-Backbone interact. energy: -1.507 local terms energy: -143.068694 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -551.904508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256370 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -145.717 Base-Backbone interact. energy: 2.249 local terms energy: -144.975236 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -511.444122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.444122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577793 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.876 local terms energy: -130.994948 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -516.241704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.241704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633032 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -136.241 Base-Backbone interact. energy: 0.184 local terms energy: -134.037659 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -508.062550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.062550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913120 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -145.141 Base-Backbone interact. energy: 0.437 local terms energy: -117.158847 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -496.988827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.988827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.800475 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.803 local terms energy: -131.754918 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.691957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913554 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.717 local terms energy: -152.437875 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -595.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836843 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.003 local terms energy: -162.771192 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -566.893168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919233 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.973 local terms energy: -149.048168 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -549.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201891 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.329 local terms energy: -148.246120 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -550.514390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.347570 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -145.091 Base-Backbone interact. energy: 4.071 local terms energy: -145.466639 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -554.195763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.195763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717768 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -151.762 Base-Backbone interact. energy: 2.118 local terms energy: -146.203591 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -515.522969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.522969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.590331 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -146.251 Base-Backbone interact. energy: 1.706 local terms energy: -133.374927 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -507.457319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.441830 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -143.841 Base-Backbone interact. energy: 2.524 local terms energy: -131.932482 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 2.985 (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: 220 Temperature: 1.300000 Total energy: -502.148655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104338 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -138.358 Base-Backbone interact. energy: -1.161 local terms energy: -133.273311 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -504.074564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.480573 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -143.437 Base-Backbone interact. energy: 0.559 local terms energy: -128.388287 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -38.140 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -584.363893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617805 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.747 local terms energy: -151.414780 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -41.289 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -606.314995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440962 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.157 local terms energy: -162.142752 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.126 (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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -566.724749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259743 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -148.895 Base-Backbone interact. energy: 1.490 local terms energy: -155.124206 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -43.113 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -552.117128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.117128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922842 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -151.399 Base-Backbone interact. energy: 0.682 local terms energy: -143.778562 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -547.691663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118684 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -136.869 Base-Backbone interact. energy: 0.928 local terms energy: -155.839208 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -533.382761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410202 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -148.126 Base-Backbone interact. energy: 1.016 local terms energy: -142.271940 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -526.538498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.635631 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -139.103 Base-Backbone interact. energy: 1.073 local terms energy: -135.236749 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -522.106512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.106512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.643432 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -144.265 Base-Backbone interact. energy: 1.184 local terms energy: -133.465903 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.467 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -516.745147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007541 (E_RNA) where: Base-Base interactions energy: -391.874 where: short stacking energy: -139.173 Base-Backbone interact. energy: 1.409 local terms energy: -126.661923 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -494.730907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.730907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233992 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.805 local terms energy: -127.870977 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -617.004037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.130086 (E_RNA) where: Base-Base interactions energy: -448.543 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.000 local terms energy: -169.750520 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -575.067815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251233 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.275 local terms energy: -160.155051 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -571.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293403 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -144.705 Base-Backbone interact. energy: -1.178 local terms energy: -151.266219 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -555.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848985 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -146.921 Base-Backbone interact. energy: -1.215 local terms energy: -147.370663 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.962 (S_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: 222 Temperature: 1.100000 Total energy: -547.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055508 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.941 local terms energy: -134.352340 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -533.819431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884962 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.347 local terms energy: -140.177162 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -521.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311140 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.214 local terms energy: -139.622909 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -521.843892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451971 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.293 local terms energy: -132.412163 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -517.122822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.037523 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.200 local terms energy: -123.940677 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -497.711255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.711255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.455372 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -141.513 Base-Backbone interact. energy: 2.237 local terms energy: -118.582107 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -609.504589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838954 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.003 local terms energy: -167.767594 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.531 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -573.777887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274138 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.548 local terms energy: -149.143035 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -565.358759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147068 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -149.716 Base-Backbone interact. energy: 2.357 local terms energy: -151.610670 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.899 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -559.731975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686953 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -148.534 Base-Backbone interact. energy: -2.136 local terms energy: -147.576175 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -562.454356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621101 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -154.594 Base-Backbone interact. energy: 2.612 local terms energy: -145.889914 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -549.930015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536132 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -152.533 Base-Backbone interact. energy: 3.252 local terms energy: -147.446479 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.683 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -532.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461425 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -138.285 Base-Backbone interact. energy: 1.155 local terms energy: -138.669311 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -519.445031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.132264 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -140.734 Base-Backbone interact. energy: -1.865 local terms energy: -126.570136 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -511.692023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.692023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.497840 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -140.094 Base-Backbone interact. energy: 5.625 local terms energy: -138.320881 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -464.651783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.651783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.078876 (E_RNA) where: Base-Base interactions energy: -346.643 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.858 local terms energy: -121.374092 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -618.381058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.496727 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.211 local terms energy: -167.964026 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.901 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -571.987408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208026 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -153.344 Base-Backbone interact. energy: 0.566 local terms energy: -152.386183 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -566.188464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528125 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -152.244 Base-Backbone interact. energy: -1.230 local terms energy: -145.946004 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -544.171618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689802 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.932 local terms energy: -140.171217 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -43.123 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -543.761979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399290 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -151.866 Base-Backbone interact. energy: -1.564 local terms energy: -141.036163 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -537.179812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680470 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.597 local terms energy: -136.285312 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -529.041747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.041747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478245 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -140.148 Base-Backbone interact. energy: 1.325 local terms energy: -135.086740 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -37.501 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -525.193394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.019673 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.469 local terms energy: -131.799428 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -513.901322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106880 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -145.489 Base-Backbone interact. energy: 8.601 local terms energy: -130.695038 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -507.580406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094597 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.617 local terms energy: -131.372677 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -613.636124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.845618 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.002 local terms energy: -171.690744 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.381 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -579.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956223 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -164.261 Base-Backbone interact. energy: 3.341 local terms energy: -148.977527 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -565.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373616 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.426 local terms energy: -152.411285 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -554.623071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291983 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -150.117 Base-Backbone interact. energy: 0.326 local terms energy: -139.048201 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -538.932253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321439 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.761 local terms energy: -141.990800 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -543.618354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192810 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -152.083 Base-Backbone interact. energy: 2.836 local terms energy: -143.807003 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -39.188 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -530.340176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.340176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.539987 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -144.302 Base-Backbone interact. energy: 0.287 local terms energy: -131.749661 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -513.775336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.775336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.553847 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.611 local terms energy: -126.117262 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.503 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -511.647332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.647332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941428 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.706 local terms energy: -130.007637 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -522.261907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.261907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633104 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -146.213 Base-Backbone interact. energy: 0.006 local terms energy: -124.276816 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.713370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.713370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.078364 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.000 local terms energy: -173.768819 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -569.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437440 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -146.390 Base-Backbone interact. energy: 1.772 local terms energy: -152.166701 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -40.422 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -566.838941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132735 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -149.801 Base-Backbone interact. energy: 0.965 local terms energy: -158.233890 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -549.364396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747170 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.788 local terms energy: -148.010119 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -40.356 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -559.203685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914529 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.454 local terms energy: -153.260559 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -536.890355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.103333 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -138.810 Base-Backbone interact. energy: 0.207 local terms energy: -147.470840 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -40.156 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -525.978922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.978922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.920372 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -137.933 Base-Backbone interact. energy: 3.737 local terms energy: -145.048144 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -525.566252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196866 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -151.477 Base-Backbone interact. energy: 1.923 local terms energy: -132.001626 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -509.717351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693625 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.297 local terms energy: -131.621202 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -502.803830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.803830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.150521 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -131.230 Base-Backbone interact. energy: 0.355 local terms energy: -127.613819 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.308909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650855 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.328 local terms energy: -164.766091 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.064 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -573.341470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819366 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.486 local terms energy: -156.293044 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.160 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -570.801603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526776 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -154.336 Base-Backbone interact. energy: 0.585 local terms energy: -144.377938 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -40.224 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -572.223618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.223618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857656 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.621 local terms energy: -156.616669 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -41.596 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.078702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953327 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.278 local terms energy: -144.843718 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -541.716672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240426 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -150.912 Base-Backbone interact. energy: 1.814 local terms energy: -127.852434 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -548.630720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648503 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -147.778 Base-Backbone interact. energy: 1.361 local terms energy: -145.866434 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -41.990 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -519.370391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.370391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366698 (E_RNA) where: Base-Base interactions energy: -387.553 where: short stacking energy: -140.804 Base-Backbone interact. energy: 0.984 local terms energy: -133.797735 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -516.683009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772538 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -141.291 Base-Backbone interact. energy: 0.394 local terms energy: -137.583374 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -502.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519266 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -149.262 Base-Backbone interact. energy: 0.873 local terms energy: -115.039689 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -603.312096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.312096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594063 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.000 local terms energy: -163.870698 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -576.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222997 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -157.249 Base-Backbone interact. energy: -1.119 local terms energy: -150.098101 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -573.912373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016823 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -150.993 Base-Backbone interact. energy: 1.345 local terms energy: -154.166294 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -549.600441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020804 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.620 local terms energy: -140.511760 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -547.352245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756160 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -141.693 Base-Backbone interact. energy: -1.331 local terms energy: -150.403446 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -544.053215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961272 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -145.104 Base-Backbone interact. energy: 2.119 local terms energy: -145.212557 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -513.947884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188037 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -146.890 Base-Backbone interact. energy: 0.176 local terms energy: -134.400999 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -526.412940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.412940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227920 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -136.142 Base-Backbone interact. energy: 1.767 local terms energy: -129.943670 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -516.993726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.784644 (E_RNA) where: Base-Base interactions energy: -389.313 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.110 local terms energy: -128.361965 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -509.644855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.644855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331297 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -133.535 Base-Backbone interact. energy: 1.855 local terms energy: -135.723761 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.527280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792427 (E_RNA) where: Base-Base interactions energy: -447.510 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.000 local terms energy: -161.282557 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -575.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561700 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.677 local terms energy: -156.831148 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -557.639252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136157 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.645 local terms energy: -140.377120 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -554.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551326 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.824 local terms energy: -146.464785 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -540.971793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.971793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707548 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -135.253 Base-Backbone interact. energy: -1.080 local terms energy: -141.975042 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.580 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -527.773014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.328297 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -147.275 Base-Backbone interact. energy: 3.900 local terms energy: -149.404438 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -42.641 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -525.877430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298490 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.396 local terms energy: -131.981575 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -517.273746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668137 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -137.107 Base-Backbone interact. energy: -1.499 local terms energy: -136.485060 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -489.492995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.492995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984382 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -140.377 Base-Backbone interact. energy: 2.489 local terms energy: -119.748615 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -497.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884127 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.328 local terms energy: -125.088162 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.344891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554424 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.241 local terms energy: -167.856616 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.489 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -583.273361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542092 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -155.570 Base-Backbone interact. energy: 0.549 local terms energy: -161.836681 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -42.371 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -561.045042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358696 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.182 local terms energy: -148.372060 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -546.540093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070527 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.178 local terms energy: -143.247996 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -546.869205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.869205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285807 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.250 local terms energy: -140.476458 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -536.919768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.404728 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -143.565 Base-Backbone interact. energy: 0.167 local terms energy: -143.159983 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 4.485 (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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -518.779946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.779946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252620 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -140.457 Base-Backbone interact. energy: 2.701 local terms energy: -131.426494 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.232741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669542 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.721 local terms energy: -132.187898 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 4.437 (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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -537.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919123 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -143.229 Base-Backbone interact. energy: -1.534 local terms energy: -149.038660 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -494.504683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.504683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323909 (E_RNA) where: Base-Base interactions energy: -366.190 where: short stacking energy: -130.826 Base-Backbone interact. energy: 1.402 local terms energy: -130.536251 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -36.542 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -609.184934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.389084 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -166.808 Base-Backbone interact. energy: 0.045 local terms energy: -170.211466 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.005 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -568.527634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872930 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.528 local terms energy: -149.369247 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -561.297355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811240 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.499 local terms energy: -145.839437 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -560.432341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955334 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -156.358 Base-Backbone interact. energy: 1.151 local terms energy: -140.497274 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -555.796201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255463 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -144.929 Base-Backbone interact. energy: -1.196 local terms energy: -145.214513 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -535.572058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174804 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -150.143 Base-Backbone interact. energy: 2.946 local terms energy: -136.055717 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -538.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595863 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.040 local terms energy: -130.766613 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -523.190821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.190821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.306469 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -148.141 Base-Backbone interact. energy: 3.946 local terms energy: -135.101549 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -519.365145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966401 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -141.476 Base-Backbone interact. energy: -1.491 local terms energy: -126.664239 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.786 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -479.067611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.067611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531901 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -126.617 Base-Backbone interact. energy: 0.540 local terms energy: -116.174012 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -614.148061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.550222 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -172.154 Base-Backbone interact. energy: 0.032 local terms energy: -169.919224 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -567.756130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049932 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -150.228 Base-Backbone interact. energy: 0.841 local terms energy: -153.783953 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -41.280 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -567.590679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316756 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -148.197 Base-Backbone interact. energy: 0.217 local terms energy: -148.560635 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -41.372 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: 232 Temperature: 1.050000 Total energy: -558.648164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843197 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.693 local terms energy: -142.958622 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -556.124085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614596 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -148.966 Base-Backbone interact. energy: 1.219 local terms energy: -144.551280 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -39.172 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -537.565176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304164 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -142.945 Base-Backbone interact. energy: -1.157 local terms energy: -137.812362 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -37.511 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -536.971505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383225 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -141.990 Base-Backbone interact. energy: 2.016 local terms energy: -144.476726 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -40.336 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -528.895356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.117124 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.468 local terms energy: -149.767805 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.666 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: 232 Temperature: 1.300000 Total energy: -490.687092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.872980 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -132.024 Base-Backbone interact. energy: 1.912 local terms energy: -131.765354 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -500.900605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.900605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785385 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -138.646 Base-Backbone interact. energy: -1.370 local terms energy: -124.503594 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -38.952 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.356092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.356092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.817921 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.000 local terms energy: -173.859082 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -577.059408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460173 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.251 local terms energy: -148.569745 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -569.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.445414 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -152.395 Base-Backbone interact. energy: 0.473 local terms energy: -151.996662 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.399 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -558.924709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449437 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.955 local terms energy: -153.190388 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -561.613206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.613206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248639 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.365 local terms energy: -147.243011 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.510 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: 233 Temperature: 1.150000 Total energy: -545.048515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.035786 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.206 local terms energy: -134.232871 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -528.849465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.849465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.485910 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -139.838 Base-Backbone interact. energy: -1.205 local terms energy: -132.845629 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.879 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -527.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074092 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.913 local terms energy: -140.292605 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -495.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902135 (E_RNA) where: Base-Base interactions energy: -366.639 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.491 local terms energy: -133.772342 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -478.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996909 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.176 local terms energy: -114.644355 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -615.750215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.750215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.979212 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -176.336 Base-Backbone interact. energy: -0.003 local terms energy: -166.303216 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.196 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: 234 Temperature: 0.950000 Total energy: -574.512458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.512458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306524 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.600 local terms energy: -153.916657 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -41.705 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -577.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159457 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -151.647 Base-Backbone interact. energy: 0.353 local terms energy: -154.995346 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -42.932 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -553.016214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.435616 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -156.892 Base-Backbone interact. energy: 0.869 local terms energy: -144.017387 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -541.578685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023837 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -144.403 Base-Backbone interact. energy: 1.555 local terms energy: -137.350417 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.755 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -540.747955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.747955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354361 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.969 local terms energy: -139.817362 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 1.606 (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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -547.039170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.039170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842827 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -150.585 Base-Backbone interact. energy: -1.470 local terms energy: -144.720927 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -528.279359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.624751 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.533 local terms energy: -138.401727 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 2.345 (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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -507.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515943 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -145.508 Base-Backbone interact. energy: 0.434 local terms energy: -124.784088 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -505.248206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685700 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -132.164 Base-Backbone interact. energy: 0.052 local terms energy: -132.433450 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -39.164 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.833309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.833309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001321 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.157 local terms energy: -166.387859 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.254 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: 235 Temperature: 0.950000 Total energy: -574.896463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245513 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -149.376 Base-Backbone interact. energy: -1.265 local terms energy: -156.331507 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -573.294062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848134 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.027 local terms energy: -145.204213 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -42.692 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -562.739077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236923 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.564 local terms energy: -135.105323 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -541.558143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.904714 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -145.572 Base-Backbone interact. energy: 2.785 local terms energy: -128.963986 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.447 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -554.459187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705443 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -153.001 Base-Backbone interact. energy: 2.927 local terms energy: -150.559627 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -515.259821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.259821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.032993 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -141.645 Base-Backbone interact. energy: 3.428 local terms energy: -138.795489 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -504.877679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.234441 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -133.524 Base-Backbone interact. energy: 0.468 local terms energy: -112.082352 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -37.807 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -512.183003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073227 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -139.013 Base-Backbone interact. energy: 2.057 local terms energy: -138.775188 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -504.908607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703576 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.907 local terms energy: -126.725133 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -617.251489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.373543 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.000 local terms energy: -166.590201 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.004777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.004777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248721 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -149.355 Base-Backbone interact. energy: -1.264 local terms energy: -160.255772 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -565.318213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.318213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818940 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -152.332 Base-Backbone interact. energy: -1.152 local terms energy: -148.543005 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -44.100 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -547.714509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244526 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.211 local terms energy: -149.178233 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -561.753761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140983 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -153.082 Base-Backbone interact. energy: 1.588 local terms energy: -149.215981 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -547.678183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201826 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -146.371 Base-Backbone interact. energy: 0.848 local terms energy: -148.973209 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -43.586 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -534.224734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487576 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.658 local terms energy: -146.923958 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -36.641 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -517.271883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.570192 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -141.631 Base-Backbone interact. energy: 5.542 local terms energy: -140.809090 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -519.637193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.637193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.454534 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.186 local terms energy: -145.058014 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.640 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: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -507.322426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538285 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -148.034 Base-Backbone interact. energy: 6.367 local terms energy: -113.086315 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -608.099145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.505257 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.025 local terms energy: -162.727612 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -564.168734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531847 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.046 local terms energy: -147.754578 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -568.205080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864739 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.163 local terms energy: -146.231656 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.660 (S_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: 237 Temperature: 1.050000 Total energy: -555.511497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.791724 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -153.997 Base-Backbone interact. energy: 2.444 local terms energy: -145.297813 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -548.717123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677750 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -141.265 Base-Backbone interact. energy: 3.785 local terms energy: -151.282867 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -540.802246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.718637 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.574 local terms energy: -140.591985 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -527.137419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.408919 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -145.424 Base-Backbone interact. energy: 1.703 local terms energy: -124.095781 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -521.801677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.637042 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -148.803 Base-Backbone interact. energy: 1.212 local terms energy: -126.356288 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.835 (S_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: 237 Temperature: 1.300000 Total energy: -518.953408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.953408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.894673 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -134.104 Base-Backbone interact. energy: 1.242 local terms energy: -128.019921 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -507.434856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.434856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.082247 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.113 local terms energy: -124.875441 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -41.585 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -613.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248619 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.122 local terms energy: -175.873725 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.847 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -565.930200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629488 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.114 local terms energy: -152.076578 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -38.593 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -555.885586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628107 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.190 local terms energy: -140.189292 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -38.847 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -563.866332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434220 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -150.001 Base-Backbone interact. energy: 1.441 local terms energy: -151.940340 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -562.099316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327755 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -154.232 Base-Backbone interact. energy: 1.417 local terms energy: -145.732926 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.900 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -546.886401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.280299 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -141.099 Base-Backbone interact. energy: 1.897 local terms energy: -149.058283 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -40.847 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -540.894228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.894228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417951 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -154.656 Base-Backbone interact. energy: 0.067 local terms energy: -131.789027 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -38.292 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -520.354349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.354349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327872 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.061 local terms energy: -131.717906 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.654 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -523.581471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007778 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -151.580 Base-Backbone interact. energy: 0.602 local terms energy: -129.780130 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -507.901382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604881 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -145.661 Base-Backbone interact. energy: 1.763 local terms energy: -128.803275 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.296345 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -170.362097 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -51.016 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -570.755829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.954834 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.324 local terms energy: -144.822387 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -559.086256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.086256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.319178 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -145.346 Base-Backbone interact. energy: -1.434 local terms energy: -142.989624 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -38.004 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: 239 Temperature: 1.050000 Total energy: -550.066326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573800 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -147.589 Base-Backbone interact. energy: 5.680 local terms energy: -148.505503 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.652 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -548.998686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100889 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -153.804 Base-Backbone interact. energy: 0.236 local terms energy: -136.207281 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -40.200 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -543.818507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.818507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394697 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.632 local terms energy: -143.950845 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -530.098235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860772 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -153.555 Base-Backbone interact. energy: -1.470 local terms energy: -132.499386 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -538.093294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137128 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.665 local terms energy: -143.335785 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -508.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.647380 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -129.985 Base-Backbone interact. energy: 0.768 local terms energy: -121.539968 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -37.747 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -506.871866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706180 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -137.536 Base-Backbone interact. energy: 0.363 local terms energy: -128.716031 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.196667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.196667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.346828 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.001 local terms energy: -161.205879 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.781 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: 240 Temperature: 0.950000 Total energy: -578.994035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784233 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -153.443 Base-Backbone interact. energy: 2.636 local terms energy: -158.356154 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -40.895 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -561.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895899 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.173 local terms energy: -150.908602 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -42.679 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -543.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080314 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.567 local terms energy: -147.854349 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -555.202059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768812 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.194 local terms energy: -137.046544 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -527.153059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.153059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690338 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -150.554 Base-Backbone interact. energy: 0.522 local terms energy: -129.831660 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137800 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -143.985 Base-Backbone interact. energy: -1.326 local terms energy: -133.122553 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -522.348432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074055 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -145.959 Base-Backbone interact. energy: 4.526 local terms energy: -141.280026 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.401 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -511.976454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.830770 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -147.416 Base-Backbone interact. energy: 1.133 local terms energy: -135.683220 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -41.294 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -487.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691212 (E_RNA) where: Base-Base interactions energy: -352.509 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.458 local terms energy: -136.723928 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -605.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.839804 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.020 local terms energy: -168.669312 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -576.022747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060840 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.418 local terms energy: -159.129987 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -563.115974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958336 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.849 local terms energy: -145.829362 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -42.749 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -555.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653105 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.598 local terms energy: -153.021417 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -529.952883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.952883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.889799 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.466 local terms energy: -144.240927 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 3.937 (S_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: 241 Temperature: 1.150000 Total energy: -536.694100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.694100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069696 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.421 local terms energy: -132.574255 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.410 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -525.810957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.367504 (E_RNA) where: Base-Base interactions energy: -390.159 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.990 local terms energy: -135.218062 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -42.273 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -530.709750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.709750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.311122 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -153.806 Base-Backbone interact. energy: 7.755 local terms energy: -143.885724 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -520.977385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861706 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -147.576 Base-Backbone interact. energy: 0.307 local terms energy: -130.082863 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -461.664301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.664301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.722231 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -125.641 Base-Backbone interact. energy: 8.705 local terms energy: -116.564996 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.442553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640496 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.004 local terms energy: -169.935718 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.622 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -572.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148104 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -154.668 Base-Backbone interact. energy: 2.058 local terms energy: -154.221011 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -42.866 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: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -558.623037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432883 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.167 local terms energy: -145.760016 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -561.975235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.454604 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -152.301 Base-Backbone interact. energy: 0.487 local terms energy: -144.155502 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -43.369 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: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -534.283255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.932737 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.548 local terms energy: -149.563448 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -518.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142570 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -136.736 Base-Backbone interact. energy: 1.124 local terms energy: -130.497942 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -36.842 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -526.320576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.320576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.696862 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -146.523 Base-Backbone interact. energy: 1.042 local terms energy: -138.447968 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.064 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -505.791727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.963889 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.977 local terms energy: -128.621998 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -482.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046332 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -131.780 Base-Backbone interact. energy: 0.284 local terms energy: -130.830903 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -513.379757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.379757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848360 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -141.286 Base-Backbone interact. energy: 0.438 local terms energy: -140.096468 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.971568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.971568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268316 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.216 local terms energy: -174.229459 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -583.732537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055751 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.175 local terms energy: -149.516891 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -569.424695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718655 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -158.411 Base-Backbone interact. energy: 0.188 local terms energy: -146.404178 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -565.915373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437326 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -149.138 Base-Backbone interact. energy: 1.433 local terms energy: -147.564381 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -39.088 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -530.514618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.807003 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -135.593 Base-Backbone interact. energy: 0.133 local terms energy: -142.150974 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -536.694319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.694319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371368 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -149.999 Base-Backbone interact. energy: -1.115 local terms energy: -137.915931 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -37.221 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -534.752316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.752316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550571 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.634 local terms energy: -138.822334 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -517.588751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.588751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206156 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -138.135 Base-Backbone interact. energy: 0.368 local terms energy: -128.577734 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.764 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -512.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393476 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -145.868 Base-Backbone interact. energy: 0.813 local terms energy: -131.676243 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -494.641490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.470693 (E_RNA) where: Base-Base interactions energy: -366.818 where: short stacking energy: -135.839 Base-Backbone interact. energy: 0.089 local terms energy: -128.742328 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.094 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.320926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722591 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.281 local terms energy: -171.512465 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -576.245244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473397 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -160.730 Base-Backbone interact. energy: 0.623 local terms energy: -149.946129 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.422 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -567.502795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.502795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273450 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.825 local terms energy: -151.445126 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -558.069757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784650 (E_RNA) where: Base-Base interactions energy: -414.536 where: short stacking energy: -144.899 Base-Backbone interact. energy: 1.867 local terms energy: -146.115683 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -536.505994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026662 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.299 local terms energy: -133.224338 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -535.156291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.688794 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -145.211 Base-Backbone interact. energy: 0.085 local terms energy: -135.286893 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -520.646167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371419 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.269 local terms energy: -129.942426 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.400 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -519.372964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334823 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -141.254 Base-Backbone interact. energy: 1.355 local terms energy: -136.621610 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -496.114986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533948 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -132.927 Base-Backbone interact. energy: 2.105 local terms energy: -124.341586 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -510.367385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.367385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.986109 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -133.936 Base-Backbone interact. energy: 0.745 local terms energy: -129.672024 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.089 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.358914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820207 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.001 local terms energy: -170.601667 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -572.728327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404353 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -153.458 Base-Backbone interact. energy: -1.477 local terms energy: -148.773988 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.276 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -552.719460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.719460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741251 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.181 local terms energy: -151.934003 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -40.933 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -559.541881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.949650 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.815 local terms energy: -145.657358 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -41.944 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -535.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573134 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -147.918 Base-Backbone interact. energy: 0.459 local terms energy: -132.357792 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -544.687087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.242862 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -151.653 Base-Backbone interact. energy: 1.532 local terms energy: -140.041748 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -524.031008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.031008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.088098 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.795 local terms energy: -129.313606 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -518.532398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.019430 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.350 local terms energy: -131.617819 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -515.727920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772052 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -135.749 Base-Backbone interact. energy: 4.189 local terms energy: -143.398465 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -497.256243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.256243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759105 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.654 local terms energy: -122.577058 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.490207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792088 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.124 local terms energy: -160.296684 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -567.246768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858746 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -163.318 Base-Backbone interact. energy: 1.891 local terms energy: -142.807804 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -569.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261919 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -150.495 Base-Backbone interact. energy: -1.243 local terms energy: -147.902183 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -566.252354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007488 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.727 local terms energy: -154.874772 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -42.277 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -537.461623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647283 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -150.723 Base-Backbone interact. energy: 0.256 local terms energy: -137.415379 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -548.076853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675107 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.287 local terms energy: -147.160218 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -530.378915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.378915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285181 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -140.914 Base-Backbone interact. energy: 0.303 local terms energy: -140.443908 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -497.087120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.087120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493104 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.139 local terms energy: -130.777334 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 6.406 (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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -514.050681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.050681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.290990 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -135.905 Base-Backbone interact. energy: 1.985 local terms energy: -125.923767 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -476.979428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.533704 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.153 local terms energy: -132.758917 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 7.554 (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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.346075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425125 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.041 local terms energy: -162.884021 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -574.927050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317922 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -157.655 Base-Backbone interact. energy: 1.849 local terms energy: -148.139256 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -559.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366495 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -154.863 Base-Backbone interact. energy: 5.150 local terms energy: -151.469238 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -561.958269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349119 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.581 local terms energy: -148.210921 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -534.119565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685391 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.308 local terms energy: -141.535160 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -529.104985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.610880 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -141.727 Base-Backbone interact. energy: -1.262 local terms energy: -143.495869 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -523.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.654146 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -142.929 Base-Backbone interact. energy: 1.371 local terms energy: -140.493866 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.207 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -511.756569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869043 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.042 local terms energy: -142.390651 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -510.462345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.462345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717500 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.916 local terms energy: -134.276193 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -480.170369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.170369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.969366 (E_RNA) where: Base-Base interactions energy: -361.613 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.261 local terms energy: -119.095426 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.995 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.511731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644438 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.000 local terms energy: -166.789580 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -49.141 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -569.755063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793874 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.111 local terms energy: -159.818899 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -566.679928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472913 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -149.383 Base-Backbone interact. energy: -1.141 local terms energy: -150.743937 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -41.200 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -552.103361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621292 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.955 local terms energy: -146.709647 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -562.094261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.320880 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -150.569 Base-Backbone interact. energy: -1.673 local terms energy: -148.183236 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -544.187942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.767660 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.250 local terms energy: -135.498397 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -536.235841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470277 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -136.272 Base-Backbone interact. energy: 1.615 local terms energy: -140.210427 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -518.749981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.909858 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -138.785 Base-Backbone interact. energy: 0.429 local terms energy: -144.401308 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -497.945218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988338 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.423 local terms energy: -133.339908 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -503.289750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.289750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.335530 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.351 local terms energy: -150.978330 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -605.804386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992166 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -167.084 Base-Backbone interact. energy: 0.460 local terms energy: -169.167720 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -569.108494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491339 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.927 local terms energy: -144.975829 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -575.062802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784702 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -156.085 Base-Backbone interact. energy: -1.070 local terms energy: -157.004375 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -559.449019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855793 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -150.047 Base-Backbone interact. energy: 1.850 local terms energy: -146.396820 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -550.157287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150020 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -143.813 Base-Backbone interact. energy: -1.772 local terms energy: -142.531600 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -531.244148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.244148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.631004 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -148.356 Base-Backbone interact. energy: 2.930 local terms energy: -135.645925 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -519.951025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.763095 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -144.647 Base-Backbone interact. energy: -1.000 local terms energy: -138.457372 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -480.561172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.561172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615019 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -126.604 Base-Backbone interact. energy: 0.257 local terms energy: -134.333994 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -493.345849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173249 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.437 local terms energy: -124.297321 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -495.349257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.349257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561546 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -128.491 Base-Backbone interact. energy: 0.233 local terms energy: -136.096955 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -581.183020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385503 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.540 local terms energy: -152.111410 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.600476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.750966 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.289 local terms energy: -167.375524 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -559.605052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520512 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -153.085 Base-Backbone interact. energy: -1.277 local terms energy: -141.329046 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -550.696689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516685 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -143.779 Base-Backbone interact. energy: -1.142 local terms energy: -144.364669 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -38.238 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -542.659477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.659477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.988534 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.366 local terms energy: -143.242618 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -543.902483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456654 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.592 local terms energy: -144.333583 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -42.785 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -516.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810707 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.305 local terms energy: -128.568846 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -39.455 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -487.102332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.102332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815964 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.532 local terms energy: -120.692352 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -500.077774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151555 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.386 local terms energy: -122.057936 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -493.611851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.611851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.759918 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -133.734 Base-Backbone interact. energy: 0.564 local terms energy: -126.308293 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -579.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550942 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.382 local terms energy: -157.621641 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -41.494 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: 251 Temperature: 0.950000 Total energy: -599.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684986 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.289 local terms energy: -166.688380 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.141 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -569.921747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788997 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.803 local terms energy: -149.223145 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -562.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030793 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -155.839 Base-Backbone interact. energy: 1.148 local terms energy: -142.920907 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -543.242393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215543 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -149.279 Base-Backbone interact. energy: 0.976 local terms energy: -147.327441 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -537.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505301 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.547 local terms energy: -134.640434 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -35.481 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -515.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.354748 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.531 local terms energy: -141.649130 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -506.178962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.362530 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -136.268 Base-Backbone interact. energy: -0.526 local terms energy: -132.420393 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -37.742 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -482.341429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.341429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.284008 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -127.096 Base-Backbone interact. energy: -0.764 local terms energy: -123.675043 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -36.026 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -500.603091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.109722 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -141.919 Base-Backbone interact. energy: -1.709 local terms energy: -121.304795 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222852 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.002 local terms energy: -161.821016 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.884 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -567.848744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305935 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -150.465 Base-Backbone interact. energy: -1.035 local terms energy: -146.415080 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -41.562 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -564.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323331 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -155.368 Base-Backbone interact. energy: 0.591 local terms energy: -151.365218 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -43.670 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -567.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674116 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -153.587 Base-Backbone interact. energy: -1.061 local terms energy: -145.195573 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -42.317 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: 252 Temperature: 1.100000 Total energy: -551.807448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.807448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249428 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -145.847 Base-Backbone interact. energy: -1.561 local terms energy: -144.050243 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -532.281488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.281488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.737045 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -142.632 Base-Backbone interact. energy: -1.002 local terms energy: -140.400001 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -528.344549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078374 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -141.062 Base-Backbone interact. energy: -1.069 local terms energy: -134.223152 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.214 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -503.280287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.280287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087340 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.379 local terms energy: -123.732188 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -516.608263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.608263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941028 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.994 local terms energy: -136.374439 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -42.121 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -483.416694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372769 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.468 local terms energy: -110.293778 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -602.366958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627874 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.013 local terms energy: -170.779411 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -571.058446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518197 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -144.844 Base-Backbone interact. energy: 0.286 local terms energy: -154.662481 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.244 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -562.622024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961850 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.782 local terms energy: -146.641729 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -562.970280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630628 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.284 local terms energy: -142.153359 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -40.762 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -557.265201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773087 (E_RNA) where: Base-Base interactions energy: -415.069 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.766 local terms energy: -141.938135 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.598 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -535.827820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.827820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202889 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.194 local terms energy: -140.274158 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -526.290028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.997783 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.744 local terms energy: -129.201636 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -516.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572474 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -135.847 Base-Backbone interact. energy: -1.916 local terms energy: -125.916685 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -525.437148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795310 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -151.544 Base-Backbone interact. energy: 3.286 local terms energy: -128.246168 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -484.024356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.024356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.032653 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -132.541 Base-Backbone interact. energy: -1.277 local terms energy: -121.510593 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -585.001243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544496 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.861 local terms energy: -161.230259 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.734 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -603.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295845 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.125 local terms energy: -162.952936 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -565.252891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.252891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118872 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.893 local terms energy: -158.121210 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -43.201 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -563.553874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.715651 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.371 local terms energy: -142.541272 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -41.815 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -550.759128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109676 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -147.706 Base-Backbone interact. energy: 0.096 local terms energy: -142.992098 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -539.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.784390 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.633 local terms energy: -141.093455 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -520.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392796 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -143.185 Base-Backbone interact. energy: 1.977 local terms energy: -135.911862 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -527.360657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.360657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517410 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -140.651 Base-Backbone interact. energy: 0.036 local terms energy: -127.246205 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -35.969 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -499.762655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.762655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843212 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -140.281 Base-Backbone interact. energy: 0.739 local terms energy: -129.860095 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -496.230259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.230259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827243 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -140.840 Base-Backbone interact. energy: 3.022 local terms energy: -129.896223 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -587.837415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703042 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.410 local terms energy: -160.235486 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -44.301 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -597.953752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141821 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.002 local terms energy: -158.173534 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -52.214 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: 255 Temperature: 1.000000 Total energy: -572.852384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067000 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -152.857 Base-Backbone interact. energy: 0.897 local terms energy: -159.185177 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -556.624008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227954 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.871 local terms energy: -144.606324 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -549.346909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.608849 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.481 local terms energy: -136.796302 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -522.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545527 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -136.261 Base-Backbone interact. energy: 1.329 local terms energy: -135.137046 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -526.065205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558910 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.458 local terms energy: -130.528658 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -509.013639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041286 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.392 local terms energy: -130.216238 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -503.038923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.038923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401960 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.062 local terms energy: -125.253854 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -480.110688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.110688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.969357 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.435 local terms energy: -129.252255 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 4.859 (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: 256 Temperature: 0.900000 Total energy: -614.077745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196433 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -170.348680 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -579.869750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861910 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.438 local terms energy: -153.881655 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -570.707228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061496 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.905 local terms energy: -147.495055 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -558.875936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521496 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -147.238 Base-Backbone interact. energy: -1.013 local terms energy: -147.624241 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -41.850 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -555.905690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279493 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.548 local terms energy: -145.462062 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -536.282766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.167675 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.345 local terms energy: -131.046053 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -531.624529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.624529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404319 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.770 local terms energy: -145.711654 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -517.082348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328793 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.525 local terms energy: -119.873115 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -505.722361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.669160 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -135.811 Base-Backbone interact. energy: 0.124 local terms energy: -134.268283 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -475.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007490 (E_RNA) where: Base-Base interactions energy: -363.333 where: short stacking energy: -125.819 Base-Backbone interact. energy: 0.545 local terms energy: -113.219096 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.286193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600992 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.001 local terms energy: -165.829604 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -579.534094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647205 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -155.146 Base-Backbone interact. energy: -1.178 local terms energy: -160.923749 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -567.659552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.659552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613024 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.466 local terms energy: -144.622510 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -40.241 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -562.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.399600 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.590 local terms energy: -140.284008 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -42.629 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -558.935332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.935332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111715 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.356 local terms energy: -153.212082 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -517.138928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.244438 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -132.465 Base-Backbone interact. energy: 3.799 local terms energy: -135.302038 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -40.371 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: 257 Temperature: 1.200000 Total energy: -521.937468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.937468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323548 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.122 local terms energy: -139.568131 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -505.228759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.228759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939767 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -140.309 Base-Backbone interact. energy: 3.598 local terms energy: -134.512089 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.613 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -500.166936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.166936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.449771 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -139.151 Base-Backbone interact. energy: 2.124 local terms energy: -134.828491 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -38.694 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -488.262789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913266 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.726 local terms energy: -131.676893 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 1.650 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243302 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.125 local terms energy: -171.635520 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -579.495357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952029 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -157.467 Base-Backbone interact. energy: 1.512 local terms energy: -158.579551 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -43.870 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -571.522995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603059 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -154.503 Base-Backbone interact. energy: 0.575 local terms energy: -147.801781 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -547.101369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133447 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -146.044 Base-Backbone interact. energy: 1.922 local terms energy: -140.603417 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -555.631728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592749 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.295 local terms energy: -152.764624 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -541.083653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903157 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.376 local terms energy: -149.964537 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -39.221 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -521.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.853902 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -148.405 Base-Backbone interact. energy: 0.612 local terms energy: -131.816543 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -39.599 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -501.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662071 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -141.181 Base-Backbone interact. energy: 4.424 local terms energy: -128.187156 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 3.094 (S_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: 258 Temperature: 1.300000 Total energy: -516.206073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.206073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051934 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.512 local terms energy: -124.945586 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -466.505510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.505510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.514991 (E_RNA) where: Base-Base interactions energy: -344.927 where: short stacking energy: -125.116 Base-Backbone interact. energy: 0.125 local terms energy: -126.713002 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.809919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.809919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141967 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.007 local terms energy: -166.072155 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -49.510 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -570.577460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852611 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.885 local terms energy: -137.476214 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -34.869 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -569.350760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146461 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -156.193 Base-Backbone interact. energy: 1.299 local terms energy: -147.664099 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -42.727 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -554.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584996 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.803 local terms energy: -142.792105 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -539.955151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.580595 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -143.079 Base-Backbone interact. energy: 1.081 local terms energy: -144.416611 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -530.119136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.119136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495737 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -144.793 Base-Backbone interact. energy: -1.006 local terms energy: -140.733913 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -537.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473128 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -141.869 Base-Backbone interact. energy: 3.392 local terms energy: -141.407479 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -508.825737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.365162 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -141.167 Base-Backbone interact. energy: 0.047 local terms energy: -127.403924 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -513.982391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.982391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209451 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.753 local terms energy: -123.222390 where: bonds (distance) C4'-P energy: -7.814 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -34.919 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -465.214434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.214434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.114382 (E_RNA) where: Base-Base interactions energy: -340.366 where: short stacking energy: -125.215 Base-Backbone interact. energy: 0.737 local terms energy: -131.484736 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 5.900 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.956004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182312 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.019 local terms energy: -165.592514 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -52.408 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -576.058844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069812 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.713 local terms energy: -154.710349 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.011 (S_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: 260 Temperature: 1.000000 Total energy: -565.960189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478898 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -148.461 Base-Backbone interact. energy: 0.022 local terms energy: -151.082868 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -568.552871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731025 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -158.759 Base-Backbone interact. energy: -1.581 local terms energy: -136.627238 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -542.585473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.585473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384620 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.909 local terms energy: -134.419443 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.799 (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: 260 Temperature: 1.150000 Total energy: -532.409709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.409709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429741 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.118 local terms energy: -149.655383 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 4.020 (S_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: 260 Temperature: 1.200000 Total energy: -528.373677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.373677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696651 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -141.806 Base-Backbone interact. energy: 1.713 local terms energy: -135.795523 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -38.924 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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -513.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732920 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -143.397 Base-Backbone interact. energy: 0.426 local terms energy: -123.440789 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -522.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.020798 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -139.082 Base-Backbone interact. energy: 0.881 local terms energy: -131.078516 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -448.365778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.365778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.234094 (E_RNA) where: Base-Base interactions energy: -346.561 where: short stacking energy: -127.976 Base-Backbone interact. energy: 3.248 local terms energy: -111.921127 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -620.398393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.398393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.536537 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.000 local terms energy: -174.300784 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -50.875 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -561.981908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.981908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889028 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -147.387 Base-Backbone interact. energy: 0.335 local terms energy: -153.769500 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.509 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: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -567.686774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115645 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.299 local terms energy: -149.741786 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -559.589466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.589466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937199 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -146.691 Base-Backbone interact. energy: -1.570 local terms energy: -155.734561 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -42.438 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: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -550.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646937 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.776 local terms energy: -137.936916 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -42.830 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -541.364152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.395231 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -142.639 Base-Backbone interact. energy: 1.866 local terms energy: -146.497773 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -523.431474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.431474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.007595 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -143.293 Base-Backbone interact. energy: 1.887 local terms energy: -127.094693 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -521.993336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.993336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.623424 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.381 local terms energy: -131.984988 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -517.126447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.194619 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -146.190 Base-Backbone interact. energy: 0.193 local terms energy: -126.983493 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -38.502 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -440.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.662075 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.740 local terms energy: -108.896127 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 3.675 (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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.072454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455690 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.041 local terms energy: -166.364216 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -561.822904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007240 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -149.448 Base-Backbone interact. energy: 4.048 local terms energy: -153.492254 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.629 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -573.150267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658480 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.352 local terms energy: -156.345944 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -558.666334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644078 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.539 local terms energy: -150.760981 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -43.057 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -554.990114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088900 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.935 local terms energy: -140.372596 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -522.518888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.518888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.670122 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -135.109 Base-Backbone interact. energy: 0.196 local terms energy: -148.356016 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -546.339117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788229 (E_RNA) where: Base-Base interactions energy: -404.492 where: short stacking energy: -147.478 Base-Backbone interact. energy: -1.140 local terms energy: -142.156236 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -503.178557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735990 (E_RNA) where: Base-Base interactions energy: -379.643 where: short stacking energy: -135.731 Base-Backbone interact. energy: 1.792 local terms energy: -128.885766 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -516.005279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429937 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.229 local terms energy: -136.222115 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -467.838470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.838470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.746303 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -133.636 Base-Backbone interact. energy: 0.707 local terms energy: -113.041322 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.653411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.653411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.809614 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.001 local terms energy: -167.807771 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -562.733356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.733356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963550 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.445 local terms energy: -156.045104 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -558.905376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407097 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -149.854 Base-Backbone interact. energy: 1.222 local terms energy: -147.445762 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -40.433 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -560.163060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598005 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -151.719 Base-Backbone interact. energy: -1.948 local terms energy: -146.385726 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.095 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -549.655853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608043 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.245 local terms energy: -137.838134 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -548.391071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.391071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676442 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.131 local terms energy: -143.071229 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -540.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212011 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.743 local terms energy: -140.355440 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -40.295 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -520.085133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694216 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.327 local terms energy: -130.555711 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -485.286772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.286772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.309251 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.646 local terms energy: -122.564238 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -472.614929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.614929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007499 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -127.656 Base-Backbone interact. energy: 2.161 local terms energy: -124.339469 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.010402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.269333 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -162.702632 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -577.181361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471253 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.151 local terms energy: -147.772045 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 1.290 (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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -569.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021711 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -154.614 Base-Backbone interact. energy: -1.433 local terms energy: -149.871254 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -558.343743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.343743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678838 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -148.298 Base-Backbone interact. energy: 2.181 local terms energy: -141.263466 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -551.956392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799483 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -153.911 Base-Backbone interact. energy: 0.993 local terms energy: -144.965207 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -40.510 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -533.804192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.804192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.454028 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.044 local terms energy: -143.981038 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -42.251 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -534.615594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.615594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195895 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -147.317 Base-Backbone interact. energy: 1.214 local terms energy: -139.809308 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -494.251732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.251732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952133 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -135.608 Base-Backbone interact. energy: -0.447 local terms energy: -131.993126 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -489.106290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256088 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -132.578 Base-Backbone interact. energy: 0.413 local terms energy: -123.783149 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -490.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.154979 (E_RNA) where: Base-Base interactions energy: -363.234 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.409 local terms energy: -129.512053 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -609.691358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691358 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.000 local terms energy: -163.935611 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -584.209120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443693 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -158.748 Base-Backbone interact. energy: -1.619 local terms energy: -157.366996 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -563.705580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572559 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.503 local terms energy: -146.443722 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -42.639 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -560.000310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595591 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.018 local terms energy: -151.064639 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -41.757 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -552.374309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942235 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -151.846 Base-Backbone interact. energy: 3.076 local terms energy: -146.381519 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -40.448 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -529.448392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.448392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.383740 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -141.744 Base-Backbone interact. energy: 1.687 local terms energy: -142.035934 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -38.512 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -524.574795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675184 (E_RNA) where: Base-Base interactions energy: -386.658 where: short stacking energy: -136.297 Base-Backbone interact. energy: -1.073 local terms energy: -138.944007 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -522.846884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.846884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669187 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.669 local terms energy: -142.359068 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -469.335219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.335219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.554916 (E_RNA) where: Base-Base interactions energy: -350.721 where: short stacking energy: -132.539 Base-Backbone interact. energy: 0.304 local terms energy: -123.137341 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -493.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040826 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.008 local terms energy: -122.044737 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -37.906 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -577.602122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074517 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -160.112 Base-Backbone interact. energy: 1.165 local terms energy: -147.073625 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.926868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092055 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.003 local terms energy: -159.201381 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.660 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -557.223836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590078 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.634 local terms energy: -136.722330 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -550.747686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065893 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -146.585 Base-Backbone interact. energy: -1.344 local terms energy: -144.731046 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 3.318 (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: 266 Temperature: 1.100000 Total energy: -533.489157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779854 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -143.544 Base-Backbone interact. energy: -0.227 local terms energy: -138.653496 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -540.837811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624320 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -145.327 Base-Backbone interact. energy: 1.546 local terms energy: -146.183690 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -525.355189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.355189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822079 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -144.735 Base-Backbone interact. energy: 2.705 local terms energy: -133.464125 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -521.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026123 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.011 local terms energy: -134.341093 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -503.629124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.492237 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -140.987 Base-Backbone interact. energy: 0.347 local terms energy: -125.987144 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -459.411852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.411852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862501 (E_RNA) where: Base-Base interactions energy: -342.873 where: short stacking energy: -128.150 Base-Backbone interact. energy: 0.005 local terms energy: -119.993822 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -579.743556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.743556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405465 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -160.434 Base-Backbone interact. energy: 0.352 local terms energy: -150.448790 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -40.818 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -604.309041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466856 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.001 local terms energy: -159.873320 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -561.392900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206329 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.591 local terms energy: -152.469100 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -40.761 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -545.931746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723001 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.014 local terms energy: -152.580860 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -544.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876090 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -141.003 Base-Backbone interact. energy: -2.396 local terms energy: -147.417305 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -543.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571639 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -153.428 Base-Backbone interact. energy: 4.018 local terms energy: -138.816458 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -535.646118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189257 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.838 local terms energy: -136.765907 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -527.128732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361697 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -139.579 Base-Backbone interact. energy: -0.488 local terms energy: -134.623778 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -504.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928157 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -139.394 Base-Backbone interact. energy: -1.756 local terms energy: -133.090720 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -457.475437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.475437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.904522 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.130 local terms energy: -124.671020 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -614.525057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.525057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644670 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.002 local terms energy: -170.545027 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -584.917883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347465 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -162.940 Base-Backbone interact. energy: 0.808 local terms energy: -151.062601 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -570.375445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517873 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -161.700 Base-Backbone interact. energy: 6.595 local terms energy: -146.816083 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -544.118132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.118132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401140 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -147.194 Base-Backbone interact. energy: 3.651 local terms energy: -147.756076 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -39.742 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -520.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.005228 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -140.910 Base-Backbone interact. energy: 0.414 local terms energy: -138.104975 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -536.681474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.044082 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -145.442 Base-Backbone interact. energy: 0.820 local terms energy: -138.583003 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -529.207756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.207756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862121 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.428 local terms energy: -136.864767 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -514.857534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231387 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -138.921 Base-Backbone interact. energy: 0.855 local terms energy: -132.725863 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -504.056747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.056747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.351946 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.155 local terms energy: -130.784811 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -39.734 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -453.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.916062 (E_RNA) where: Base-Base interactions energy: -349.755 where: short stacking energy: -117.210 Base-Backbone interact. energy: -1.645 local terms energy: -106.516123 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -611.475711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.475711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.744915 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.124 local terms energy: -162.043649 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -568.426366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816324 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -158.605 Base-Backbone interact. energy: 0.472 local terms energy: -155.447474 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -566.132546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902842 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -158.744 Base-Backbone interact. energy: -1.081 local terms energy: -150.174706 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -546.831436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561987 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -154.870 Base-Backbone interact. energy: 1.015 local terms energy: -144.697553 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -41.836 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -540.665221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.665221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690768 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -143.000 Base-Backbone interact. energy: 3.079 local terms energy: -148.878387 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -39.903 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -535.723470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356139 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -146.113 Base-Backbone interact. energy: 0.240 local terms energy: -143.146762 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -524.788995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.788995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.832335 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -138.305 Base-Backbone interact. energy: 0.191 local terms energy: -137.058116 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.197 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -503.122620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.122620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933509 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.733 local terms energy: -135.014209 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -509.836786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.836786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.846680 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.861 local terms energy: -135.834996 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -490.156937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.156937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.420109 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.981 local terms energy: -105.636267 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -36.014 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.693824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.761605 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.588 local terms energy: -167.919167 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -570.103167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899975 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.892 local terms energy: -156.823673 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -43.476 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -554.384040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.384040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.721025 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -141.074 Base-Backbone interact. energy: -2.827 local terms energy: -142.919704 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -546.809459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.515994 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.260 local terms energy: -148.438267 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -41.470 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -534.637411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.637411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404884 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.450 local terms energy: -140.443549 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -37.828 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -525.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.725841 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -139.823 Base-Backbone interact. energy: -1.014 local terms energy: -140.291631 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -531.119104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740766 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.488 local terms energy: -124.247959 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.614 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -534.904089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.353687 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -154.416 Base-Backbone interact. energy: 0.086 local terms energy: -128.848733 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -500.520479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.520479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446976 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.870 local terms energy: -130.639154 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 1.926 (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: 270 Temperature: 1.350000 Total energy: -480.411081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.411081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.849089 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.367 local terms energy: -126.431730 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -607.984717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008140 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.279 local terms energy: -163.938280 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -565.866800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.866800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341533 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -158.717 Base-Backbone interact. energy: -1.154 local terms energy: -150.369144 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -573.256431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692717 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.924 local terms energy: -148.311209 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -42.440 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -551.303539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.589858 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.154 local terms energy: -146.775019 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -534.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.236053 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -143.914 Base-Backbone interact. energy: 0.573 local terms energy: -143.164744 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.667 (S_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: 271 Temperature: 1.150000 Total energy: -545.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258271 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -154.401 Base-Backbone interact. energy: 0.183 local terms energy: -142.121979 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -510.471644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507438 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -145.644 Base-Backbone interact. energy: 2.158 local terms energy: -128.187286 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -521.031797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530309 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -138.894 Base-Backbone interact. energy: 2.458 local terms energy: -139.004095 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -496.407899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.407899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.294418 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -138.256 Base-Backbone interact. energy: 0.693 local terms energy: -128.725336 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -486.588102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.588102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.731168 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -126.560 Base-Backbone interact. energy: 1.397 local terms energy: -125.681514 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600622 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.000 local terms energy: -163.489639 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -564.546328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.929169 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -152.807 Base-Backbone interact. energy: 0.975 local terms energy: -142.951592 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -578.445013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838892 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -156.898 Base-Backbone interact. energy: 1.131 local terms energy: -148.723098 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -559.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313332 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.560 local terms energy: -151.425127 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -547.169296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.169296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735534 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -149.324 Base-Backbone interact. energy: 1.210 local terms energy: -141.820130 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -530.144171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.144171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.093609 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.053 local terms energy: -129.781327 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -527.679275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.679275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944608 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.224 local terms energy: -134.110638 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -36.943 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -514.519407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.519407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.757472 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.495 local terms energy: -131.153713 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -530.139946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.139946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826419 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -145.111 Base-Backbone interact. energy: 1.401 local terms energy: -146.463268 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -483.633844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549743 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.482 local terms energy: -113.982076 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.547192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.817674 (E_RNA) where: Base-Base interactions energy: -449.188 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.628475 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.490 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -581.299563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429757 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -160.088 Base-Backbone interact. energy: 0.864 local terms energy: -148.908360 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -560.223290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.600236 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.251 local terms energy: -141.124782 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -555.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988985 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.594 local terms energy: -137.631026 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -558.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.397150 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -153.656 Base-Backbone interact. energy: 0.903 local terms energy: -156.190720 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -526.983034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.234286 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -148.829 Base-Backbone interact. energy: 1.434 local terms energy: -139.221869 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -523.110830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.110830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.057322 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.076 local terms energy: -135.287836 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -540.670183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140541 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.601 local terms energy: -148.542866 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -42.646 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -504.434733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.434733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.121557 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -137.637 Base-Backbone interact. energy: 2.028 local terms energy: -126.842382 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.461 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -506.770580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.770580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912057 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -140.600 Base-Backbone interact. energy: 1.575 local terms energy: -134.100747 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -614.487030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.487030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.603658 (E_RNA) where: Base-Base interactions energy: -451.682 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.052 local terms energy: -162.869594 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.351 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -582.310718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796821 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.036 local terms energy: -157.420818 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -42.329 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -550.604244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874777 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -145.713 Base-Backbone interact. energy: 0.383 local terms energy: -146.227032 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -39.563 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -549.128723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676024 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -158.898 Base-Backbone interact. energy: 0.751 local terms energy: -144.173452 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -540.575047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.575047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.399843 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -147.466 Base-Backbone interact. energy: 0.496 local terms energy: -141.774734 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -43.113 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: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -564.690703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970564 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.734 local terms energy: -145.434947 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -519.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265626 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.515 local terms energy: -131.070722 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -524.010930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333582 (E_RNA) where: Base-Base interactions energy: -398.130 where: short stacking energy: -144.872 Base-Backbone interact. energy: 4.426 local terms energy: -131.629521 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -507.421503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022906 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.180 local terms energy: -128.386861 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -496.133618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867928 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -133.147 Base-Backbone interact. energy: 1.289 local terms energy: -130.936094 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -609.424361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.424361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556968 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.002 local terms energy: -170.496669 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -571.801789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282879 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.575 local terms energy: -157.300030 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -42.046 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -566.533121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932750 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -156.442 Base-Backbone interact. energy: 1.018 local terms energy: -148.520979 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 1.400 (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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -560.444236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854068 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -155.846 Base-Backbone interact. energy: 1.171 local terms energy: -144.602964 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -567.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493594 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -154.537 Base-Backbone interact. energy: 0.571 local terms energy: -147.652598 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -540.008279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.008279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295809 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.984 local terms energy: -131.088364 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -39.954 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -525.104762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128623 (E_RNA) where: Base-Base interactions energy: -389.468 where: short stacking energy: -145.583 Base-Backbone interact. energy: 0.602 local terms energy: -137.262989 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -524.795172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.795172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117893 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -136.809 Base-Backbone interact. energy: -1.576 local terms energy: -142.177624 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -506.733189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.499401 (E_RNA) where: Base-Base interactions energy: -375.436 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.554 local terms energy: -131.509336 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -490.228182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.228182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853601 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.314 local terms energy: -110.818912 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -38.752 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -604.723515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.723515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.918198 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -165.405361 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -573.598993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498119 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -160.699 Base-Backbone interact. energy: -1.633 local terms energy: -151.356400 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -565.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101347 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.668 local terms energy: -151.287369 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -559.802947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.499520 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -153.977 Base-Backbone interact. energy: -1.413 local terms energy: -143.427465 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -557.481453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896920 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -154.508 Base-Backbone interact. energy: -1.321 local terms energy: -145.888872 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -534.506301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364249 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -136.029 Base-Backbone interact. energy: 0.687 local terms energy: -146.276020 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.402 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -525.111171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995838 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.941 local terms energy: -133.791855 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.885 (S_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: 276 Temperature: 1.250000 Total energy: -516.686764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918680 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.414 local terms energy: -132.328242 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -515.667390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.667390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145915 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.671 local terms energy: -116.979291 where: bonds (distance) C4'-P energy: -6.810 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -498.505682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.505682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.509786 (E_RNA) where: Base-Base interactions energy: -381.105 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.743 local terms energy: -122.661486 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.972989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298058 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.019 local terms energy: -168.673488 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.504 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -577.400248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692512 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -158.447 Base-Backbone interact. energy: -1.093 local terms energy: -152.569048 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -556.157540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871193 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -152.578 Base-Backbone interact. energy: 1.620 local terms energy: -141.401887 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -40.112 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -553.409713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786110 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -150.840 Base-Backbone interact. energy: 1.912 local terms energy: -142.106392 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -559.484163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.032692 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -147.915 Base-Backbone interact. energy: 0.083 local terms energy: -145.705465 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -41.304 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -535.128647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.534278 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -146.472 Base-Backbone interact. energy: -1.084 local terms energy: -139.569645 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -526.238766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114949 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -132.112 Base-Backbone interact. energy: 0.088 local terms energy: -134.439639 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -525.385256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.199557 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.986 local terms energy: -127.434538 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -510.066504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.066504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.001421 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -135.649 Base-Backbone interact. energy: 2.115 local terms energy: -137.670276 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -480.819363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.819363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354180 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -129.806 Base-Backbone interact. energy: 1.027 local terms energy: -115.769875 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -614.356347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.356347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472609 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -172.480080 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.784 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -579.138158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616454 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.908 local terms energy: -148.673638 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.478 (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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -564.897696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361004 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -150.297 Base-Backbone interact. energy: 1.693 local terms energy: -152.065899 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -557.681569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583015 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -153.310 Base-Backbone interact. energy: 3.437 local terms energy: -151.246741 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -553.131717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546885 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -149.790 Base-Backbone interact. energy: 1.601 local terms energy: -140.709043 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -551.134304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701838 (E_RNA) where: Base-Base interactions energy: -404.267 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.614 local terms energy: -148.821095 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -532.783618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112543 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -139.664 Base-Backbone interact. energy: 1.177 local terms energy: -146.488042 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.126 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: 278 Temperature: 1.250000 Total energy: -515.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766809 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.838 local terms energy: -133.232705 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -525.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490160 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -145.771 Base-Backbone interact. energy: -1.436 local terms energy: -134.488304 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -466.569356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.368029 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -125.086 Base-Backbone interact. energy: 1.603 local terms energy: -132.532179 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.819803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937627 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.003 local terms energy: -159.123018 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -559.231431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309038 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -155.387 Base-Backbone interact. energy: 1.693 local terms energy: -145.394935 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -567.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332601 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -149.567 Base-Backbone interact. energy: 4.379 local terms energy: -152.384122 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -558.678295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897995 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -150.602 Base-Backbone interact. energy: 2.090 local terms energy: -147.051486 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -547.929195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071143 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -146.093 Base-Backbone interact. energy: 1.216 local terms energy: -139.944320 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.905 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.819870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601225 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.437 local terms energy: -141.528523 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.013 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -519.899236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313783 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -143.844 Base-Backbone interact. energy: -1.061 local terms energy: -134.513774 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.688 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -510.138390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.138390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.707311 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -136.643 Base-Backbone interact. energy: 4.904 local terms energy: -126.585937 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -38.702 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: 279 Temperature: 1.300000 Total energy: -511.405032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624810 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.460 local terms energy: -115.170877 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -466.376661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.376661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135480 (E_RNA) where: Base-Base interactions energy: -348.038 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.772 local terms energy: -121.324965 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -600.834905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038244 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.630257 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -566.673926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954309 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.297 local terms energy: -156.084328 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -41.543 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: 280 Temperature: 1.000000 Total energy: -568.615407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871973 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -160.535 Base-Backbone interact. energy: 1.047 local terms energy: -144.103032 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -36.776 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -559.427555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719438 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -153.113 Base-Backbone interact. energy: 0.469 local terms energy: -142.621750 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -551.178404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761186 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -146.502 Base-Backbone interact. energy: -1.239 local terms energy: -144.411515 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -537.127205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351849 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.214 local terms energy: -143.657727 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -524.982675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241427 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.545 local terms energy: -139.512668 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -520.471326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.471326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811129 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -136.603 Base-Backbone interact. energy: 0.738 local terms energy: -157.836969 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -511.673514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284009 (E_RNA) where: Base-Base interactions energy: -388.267 where: short stacking energy: -144.332 Base-Backbone interact. energy: 0.234 local terms energy: -125.251479 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -459.300565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.300565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958920 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -128.160 Base-Backbone interact. energy: 1.887 local terms energy: -114.863194 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -599.097135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189829 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -163.748842 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -573.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719906 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -161.973 Base-Backbone interact. energy: 0.460 local terms energy: -139.982546 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -38.250 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -566.847294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939719 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -153.459 Base-Backbone interact. energy: 0.063 local terms energy: -158.719429 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -566.526912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814079 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -153.251 Base-Backbone interact. energy: -1.287 local terms energy: -140.778214 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -562.834021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788147 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -153.505 Base-Backbone interact. energy: -1.767 local terms energy: -141.573822 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -545.782744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.782744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422343 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -147.191 Base-Backbone interact. energy: 0.562 local terms energy: -147.147897 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -525.457319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786790 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -141.066 Base-Backbone interact. energy: 1.861 local terms energy: -128.508023 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.165 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -507.923798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746727 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.209 local terms energy: -132.203745 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -493.502215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.502215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.424027 (E_RNA) where: Base-Base interactions energy: -366.595 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.879 local terms energy: -128.949500 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -457.231620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.231620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.348286 (E_RNA) where: Base-Base interactions energy: -348.162 where: short stacking energy: -129.989 Base-Backbone interact. energy: -1.481 local terms energy: -119.705027 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 12.117 (S_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: 282 Temperature: 0.900000 Total energy: -574.216012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.216012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177888 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -155.445 Base-Backbone interact. energy: 3.655 local terms energy: -159.452394 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.484815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953285 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.005 local terms energy: -160.443434 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.468 (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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -570.230033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532692 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.835 local terms energy: -152.311270 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -41.374 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -560.736510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995424 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.040 local terms energy: -141.731652 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.750 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: 282 Temperature: 1.100000 Total energy: -550.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510654 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -140.937 Base-Backbone interact. energy: 1.262 local terms energy: -154.544968 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -545.414896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.261455 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -152.873 Base-Backbone interact. energy: 0.231 local terms energy: -142.674585 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -533.216195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616652 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -152.318 Base-Backbone interact. energy: 1.587 local terms energy: -134.409775 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -522.442866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.442866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458301 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.516 local terms energy: -143.568433 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -481.331364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.331364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.967398 (E_RNA) where: Base-Base interactions energy: -376.989 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.173 local terms energy: -104.805428 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -8.756 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.343 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -493.676040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.676040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050277 (E_RNA) where: Base-Base interactions energy: -367.873 where: short stacking energy: -139.434 Base-Backbone interact. energy: -1.312 local terms energy: -126.865931 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -574.002164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905649 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -153.039 Base-Backbone interact. energy: 1.349 local terms energy: -158.411772 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -598.513454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883813 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.907099 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -571.247968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493428 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -161.030 Base-Backbone interact. energy: -1.798 local terms energy: -142.938127 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.379 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -558.538993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811096 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -152.210 Base-Backbone interact. energy: -1.636 local terms energy: -141.209940 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -548.115042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388130 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -144.615 Base-Backbone interact. energy: 1.718 local terms energy: -147.003362 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.082 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -540.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578653 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -141.260 Base-Backbone interact. energy: 0.548 local terms energy: -145.455985 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -532.940632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.940632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766935 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.560 local terms energy: -138.682096 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -521.213695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.010865 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -145.302 Base-Backbone interact. energy: -1.201 local terms energy: -126.156456 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -505.336883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.336883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939627 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -141.148 Base-Backbone interact. energy: 0.376 local terms energy: -119.558998 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -501.621863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334995 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.647 local terms energy: -125.170409 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.288221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409480 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.589679 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -566.656969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947516 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.589 local terms energy: -144.851170 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -569.420859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854105 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -154.218 Base-Backbone interact. energy: 1.015 local terms energy: -159.874503 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -42.038 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -565.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305819 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -151.803 Base-Backbone interact. energy: -1.704 local terms energy: -151.178234 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -42.027 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -555.029783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.879530 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -147.817 Base-Backbone interact. energy: 0.185 local terms energy: -145.937118 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -549.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802338 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -146.763 Base-Backbone interact. energy: -1.233 local terms energy: -143.268951 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -524.924806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.924806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444466 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.026 local terms energy: -139.125057 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.520 (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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -518.891416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.891416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521305 (E_RNA) where: Base-Base interactions energy: -385.883 where: short stacking energy: -136.924 Base-Backbone interact. energy: -1.119 local terms energy: -133.870461 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -517.512578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.512578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278456 (E_RNA) where: Base-Base interactions energy: -385.501 where: short stacking energy: -136.219 Base-Backbone interact. energy: -1.554 local terms energy: -132.223869 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -486.177230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.536921 (E_RNA) where: Base-Base interactions energy: -375.163 where: short stacking energy: -134.863 Base-Backbone interact. energy: -1.248 local terms energy: -113.125986 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -602.761796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860502 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.003 local terms energy: -165.816960 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -578.898908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309557 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -155.680 Base-Backbone interact. energy: -1.650 local terms energy: -148.418889 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -549.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742172 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -147.606 Base-Backbone interact. energy: 2.521 local terms energy: -144.849177 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.486122 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.985 local terms energy: -143.471118 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -544.444928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220024 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -148.902 Base-Backbone interact. energy: -1.837 local terms energy: -137.405476 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.947 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -543.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003776 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -147.627 Base-Backbone interact. energy: 0.099 local terms energy: -139.202270 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.741 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -527.502085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579075 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -148.344 Base-Backbone interact. energy: 0.581 local terms energy: -133.686440 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -40.102 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -523.382582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.880413 (E_RNA) where: Base-Base interactions energy: -398.436 where: short stacking energy: -145.670 Base-Backbone interact. energy: 0.478 local terms energy: -127.922323 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -501.331206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391778 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -138.026 Base-Backbone interact. energy: 4.667 local terms energy: -134.657626 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -493.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738528 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -135.871 Base-Backbone interact. energy: -1.272 local terms energy: -117.685821 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -35.298 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -583.287293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.287293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962677 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -159.935 Base-Backbone interact. energy: -1.160 local terms energy: -162.005899 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.677051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787636 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.041 local terms energy: -169.307103 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -565.367346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301014 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.661 local terms energy: -144.745065 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -42.916 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -538.629740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848592 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -143.843 Base-Backbone interact. energy: 0.924 local terms energy: -141.427136 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -553.843133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831025 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -152.917 Base-Backbone interact. energy: 1.956 local terms energy: -149.236818 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -535.537078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.392832 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -148.209 Base-Backbone interact. energy: 0.203 local terms energy: -141.806206 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -532.964261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439483 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -142.551 Base-Backbone interact. energy: 1.941 local terms energy: -135.262378 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -519.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313824 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -136.455 Base-Backbone interact. energy: 0.810 local terms energy: -134.652825 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -39.278 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -520.203908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.539469 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -136.964 Base-Backbone interact. energy: 0.083 local terms energy: -137.826728 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -500.948744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.948744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994269 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.036 local terms energy: -125.572479 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -35.887 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -586.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845096 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -157.438 Base-Backbone interact. energy: 0.108 local terms energy: -158.710195 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -605.763954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977603 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -162.697458 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -556.087222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097416 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.681 local terms energy: -149.418525 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.010 (S_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: 287 Temperature: 1.050000 Total energy: -554.332526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.880534 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -156.474 Base-Backbone interact. energy: 4.992 local terms energy: -143.699008 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -543.496204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480692 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.929 local terms energy: -146.491186 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -543.571280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946240 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -145.008 Base-Backbone interact. energy: -1.472 local terms energy: -144.729459 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.375 (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: 287 Temperature: 1.200000 Total energy: -530.694752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.605540 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -142.893 Base-Backbone interact. energy: -1.424 local terms energy: -141.189783 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -516.570047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069286 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -139.309 Base-Backbone interact. energy: -1.279 local terms energy: -139.786320 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.009 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -500.758757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.758757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290489 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.516 local terms energy: -127.374869 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -490.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.614728 (E_RNA) where: Base-Base interactions energy: -364.843 where: short stacking energy: -136.341 Base-Backbone interact. energy: 1.119 local terms energy: -128.891073 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.733 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -603.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.727132 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.041 local terms energy: -159.061646 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -577.521172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016870 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.681 local terms energy: -145.932653 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.844 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -553.826685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285055 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.687 local terms energy: -145.876452 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -557.856355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262760 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.547 local terms energy: -144.888660 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -539.727123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268057 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -144.338 Base-Backbone interact. energy: -1.224 local terms energy: -139.003519 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -533.514234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086786 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -140.148 Base-Backbone interact. energy: -1.614 local terms energy: -139.516486 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -533.158243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156249 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.522 local terms energy: -145.312592 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -510.539016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469022 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.590 local terms energy: -128.268844 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -42.436 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -502.118890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.349119 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -140.008 Base-Backbone interact. energy: 0.059 local terms energy: -120.574697 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 2.230 (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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -504.443157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.443157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.736870 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -135.835 Base-Backbone interact. energy: 1.704 local terms energy: -127.580395 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -607.080168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221594 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.130 local terms energy: -159.956995 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -568.905260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563112 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -151.503 Base-Backbone interact. energy: 0.773 local terms energy: -151.216504 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -570.755422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086321 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.835 local terms energy: -145.350379 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -561.869176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073678 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.635 local terms energy: -144.551567 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -544.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858293 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -149.463 Base-Backbone interact. energy: 2.291 local terms energy: -141.296262 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.674 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -520.054652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.261442 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -140.721 Base-Backbone interact. energy: 0.797 local terms energy: -132.952594 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -37.486 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -530.307085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618427 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.589 local terms energy: -135.653230 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -516.098819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.098819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376441 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -142.799 Base-Backbone interact. energy: -1.188 local terms energy: -129.425173 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -510.085872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.085872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.551967 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -140.681 Base-Backbone interact. energy: 1.632 local terms energy: -130.519655 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -490.580979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328307 (E_RNA) where: Base-Base interactions energy: -373.221 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.175 local terms energy: -117.931956 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -562.918947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217881 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -153.450 Base-Backbone interact. energy: -3.151 local terms energy: -150.477836 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 4.299 (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: 290 Temperature: 0.950000 Total energy: -603.078071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347404 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -164.183 Base-Backbone interact. energy: 1.683 local terms energy: -172.039480 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -52.879 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -568.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069060 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -151.618 Base-Backbone interact. energy: -1.146 local terms energy: -155.995691 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -554.690312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701627 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -149.065 Base-Backbone interact. energy: -1.507 local terms energy: -153.918936 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -544.684877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.684877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068603 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -152.619 Base-Backbone interact. energy: 1.786 local terms energy: -137.958200 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -40.718 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -528.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418725 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.559 local terms energy: -134.998069 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -39.236 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -536.467422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049096 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.231 local terms energy: -136.198103 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -526.038462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369732 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -136.285 Base-Backbone interact. energy: 0.619 local terms energy: -144.039572 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -510.978812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.978812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983410 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -136.936 Base-Backbone interact. energy: 0.240 local terms energy: -136.378655 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -477.099140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489941 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -137.782 Base-Backbone interact. energy: 3.698 local terms energy: -108.504568 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -38.761 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -570.773292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393789 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -152.728 Base-Backbone interact. energy: -1.522 local terms energy: -151.262727 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -599.836373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936366 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.306 local terms energy: -170.757193 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.714 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -564.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558544 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.358 local terms energy: -146.512809 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -559.774348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.177827 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -154.586 Base-Backbone interact. energy: 0.685 local terms energy: -133.856739 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -37.792 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: 291 Temperature: 1.100000 Total energy: -548.640634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212470 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -150.185 Base-Backbone interact. energy: 0.380 local terms energy: -146.035282 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -41.610 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -546.311174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672012 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -139.162 Base-Backbone interact. energy: -1.165 local terms energy: -147.616526 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -511.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274131 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.156 local terms energy: -132.155841 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -529.552781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.552781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.653974 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -144.217 Base-Backbone interact. energy: 3.313 local terms energy: -131.243913 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -508.192047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.192047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.274744 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.974 local terms energy: -139.570419 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -479.940080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.940080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.683710 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.408 local terms energy: -113.474522 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -32.393 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -607.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026512 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.004 local terms energy: -167.896810 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -571.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950382 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.826 local terms energy: -143.172097 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -559.753514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047041 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -152.466 Base-Backbone interact. energy: 0.639 local terms energy: -148.836996 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -555.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.459795 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -154.427 Base-Backbone interact. energy: 0.152 local terms energy: -147.386461 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -559.563461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920287 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.381 local terms energy: -154.969811 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -37.842 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -550.682385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555163 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -154.722 Base-Backbone interact. energy: 0.636 local terms energy: -148.671200 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -540.395065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263172 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.028 local terms energy: -141.307505 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -500.165564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.512268 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.428 local terms energy: -120.652933 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -512.717152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498512 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -133.404 Base-Backbone interact. energy: -1.264 local terms energy: -139.508896 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -498.350713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503193 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.543 local terms energy: -122.654227 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -39.090 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: 293 Temperature: 0.900000 Total energy: -611.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197336 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.000 local terms energy: -166.216027 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -562.167470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777250 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.302 local terms energy: -152.659284 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -569.287078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736248 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.455 local terms energy: -151.677893 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -40.141 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: 293 Temperature: 1.050000 Total energy: -548.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176544 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.915 local terms energy: -143.924836 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -38.064 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -547.935958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697018 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -157.599 Base-Backbone interact. energy: 1.631 local terms energy: -125.460977 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -547.148155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.606850 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -142.733 Base-Backbone interact. energy: -1.449 local terms energy: -147.823143 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -532.303114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.303114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305306 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -142.136 Base-Backbone interact. energy: -0.582 local terms energy: -141.867933 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -521.170030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.170030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.581095 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.507 local terms energy: -141.377013 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -521.153689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.153689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943402 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.987 local terms energy: -122.231638 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -477.013695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433765 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -126.612 Base-Backbone interact. energy: 0.567 local terms energy: -124.322079 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.825284 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.247 local terms energy: -164.435090 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -566.839036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704599 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -159.439 Base-Backbone interact. energy: 0.804 local terms energy: -152.002095 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -562.879675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772868 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -143.982 Base-Backbone interact. energy: 1.969 local terms energy: -153.652476 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -569.627494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314823 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.641 local terms energy: -143.227838 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -552.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635941 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -156.536 Base-Backbone interact. energy: 2.391 local terms energy: -137.766632 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -536.127618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529635 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -141.773 Base-Backbone interact. energy: 1.670 local terms energy: -139.219424 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -523.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.251213 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.280 local terms energy: -133.036578 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -35.723 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -521.404931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.149509 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -136.326 Base-Backbone interact. energy: 1.708 local terms energy: -139.094483 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -38.700 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -503.848037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664244 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -135.728 Base-Backbone interact. energy: 1.386 local terms energy: -131.857281 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -461.297888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.297888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532332 (E_RNA) where: Base-Base interactions energy: -337.622 where: short stacking energy: -131.400 Base-Backbone interact. energy: 1.492 local terms energy: -129.402535 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.246998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.246998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452170 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.221 local terms energy: -166.982407 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.586 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -573.315939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.823647 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -154.708 Base-Backbone interact. energy: 1.290 local terms energy: -147.809358 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.342 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -558.773990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200917 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.159 local terms energy: -151.482445 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -42.335 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -566.223568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082625 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -158.106 Base-Backbone interact. energy: 1.972 local terms energy: -152.339837 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -545.468789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.468789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116722 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -147.789 Base-Backbone interact. energy: 0.029 local terms energy: -138.728231 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -42.072 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -551.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.181903 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -154.985 Base-Backbone interact. energy: 0.630 local terms energy: -137.283075 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -42.231 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -518.647812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144271 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -147.067 Base-Backbone interact. energy: 1.422 local terms energy: -122.567667 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -520.421164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.421164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027364 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -145.293 Base-Backbone interact. energy: -0.863 local terms energy: -128.183465 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -510.281147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642077 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -144.392 Base-Backbone interact. energy: 3.936 local terms energy: -136.356414 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -494.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.671648 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -131.130 Base-Backbone interact. energy: 0.699 local terms energy: -142.773417 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -602.484965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.484965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000937 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -165.599 Base-Backbone interact. energy: 0.494 local terms energy: -169.864744 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -569.916522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479097 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -151.588 Base-Backbone interact. energy: 1.168 local terms energy: -145.685997 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -569.031162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.031162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.352628 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -156.905 Base-Backbone interact. energy: 3.885 local terms energy: -151.149622 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -43.098 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -548.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044390 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.513 local terms energy: -140.093347 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.445 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.727139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258832 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -145.838 Base-Backbone interact. energy: 1.099 local terms energy: -143.043416 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -534.296111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.478169 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -143.405 Base-Backbone interact. energy: -2.077 local terms energy: -143.166442 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -525.338323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182370 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.814 local terms energy: -135.545612 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -37.549 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -527.022203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182093 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.559 local terms energy: -143.458396 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -469.959928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222570 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.512 local terms energy: -124.190775 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -478.054022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.054022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831601 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.696 local terms energy: -134.987384 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -601.760389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847027 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.000 local terms energy: -157.395241 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -573.900184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742551 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.336 local terms energy: -145.917025 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -40.305 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -569.502623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981783 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -149.787 Base-Backbone interact. energy: -1.127 local terms energy: -158.498045 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -44.005 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -554.941996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616123 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -149.993 Base-Backbone interact. energy: 1.674 local terms energy: -145.680818 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.524 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -557.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623413 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.451 local terms energy: -144.821454 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -543.230033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099965 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.555 local terms energy: -131.088019 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -40.469 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -525.853700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.827777 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -147.784 Base-Backbone interact. energy: 2.139 local terms energy: -136.222615 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -522.213041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108934 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -138.148 Base-Backbone interact. energy: 0.447 local terms energy: -134.863320 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -497.063064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.063064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.075420 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -136.455 Base-Backbone interact. energy: 1.784 local terms energy: -119.058198 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -505.183903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.183903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334919 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.533 local terms energy: -131.581350 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -582.825137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155589 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -154.222 Base-Backbone interact. energy: -1.286 local terms energy: -152.247785 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -42.723 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.917921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170658 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.050130 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -565.510791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.510791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097868 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.881 local terms energy: -140.987616 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.889301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588460 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.573 local terms energy: -144.122081 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.855 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -548.559720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.559720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464424 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.277 local terms energy: -133.323853 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.994 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -524.829648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.829648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304909 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -145.137 Base-Backbone interact. energy: 0.254 local terms energy: -131.608943 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -540.382766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.382766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.810260 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.340 local terms energy: -139.091036 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.824 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -510.946459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.946459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.954903 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.774 local terms energy: -134.767628 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -518.209994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942314 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -140.109 Base-Backbone interact. energy: -1.056 local terms energy: -122.816732 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -491.076211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.076211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704905 (E_RNA) where: Base-Base interactions energy: -359.316 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.735 local terms energy: -132.654629 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -36.286 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -574.282237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463198 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.579 local terms energy: -151.020575 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -597.775010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000752 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.000 local terms energy: -163.327045 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -557.904351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175981 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -157.113 Base-Backbone interact. energy: -2.119 local terms energy: -147.071534 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -561.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924492 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -155.260 Base-Backbone interact. energy: 0.343 local terms energy: -141.848042 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -544.228363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406085 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -146.392 Base-Backbone interact. energy: 1.417 local terms energy: -151.191804 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.013 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -541.171248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378513 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.539 local terms energy: -140.323767 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -42.038 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -529.468152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976454 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.764 local terms energy: -145.115686 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -530.017244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.017244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.401359 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -144.020 Base-Backbone interact. energy: 1.173 local terms energy: -135.490586 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -503.633070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719539 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.939 local terms energy: -134.916766 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -487.689910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.829042 (E_RNA) where: Base-Base interactions energy: -362.879 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.805 local terms energy: -129.145070 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -607.850114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958318 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.001 local terms energy: -164.526660 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.956 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -575.007513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016539 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.250 local terms energy: -154.039602 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.294 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -560.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.762198 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -150.723 Base-Backbone interact. energy: -1.035 local terms energy: -149.558752 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -40.430 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -558.205570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.791320 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.150 local terms energy: -150.989986 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -558.350923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675797 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -150.472 Base-Backbone interact. energy: -1.286 local terms energy: -152.493883 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.601 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: 300 Temperature: 1.150000 Total energy: -539.449168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.449168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032526 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -150.447 Base-Backbone interact. energy: 0.505 local terms energy: -135.397497 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 2.583 (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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -534.415960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781877 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -139.660 Base-Backbone interact. energy: -1.364 local terms energy: -136.617750 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -520.047060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.047060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.509648 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -149.903 Base-Backbone interact. energy: 5.632 local terms energy: -133.719856 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -507.328064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.328064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.759110 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -128.734 Base-Backbone interact. energy: 1.178 local terms energy: -120.112333 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -38.103 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -473.602559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.255253 (E_RNA) where: Base-Base interactions energy: -358.177 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.587 local terms energy: -120.491432 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -612.179394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470817 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.001 local terms energy: -174.768252 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -52.496 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -571.685384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193110 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.699 local terms energy: -152.458078 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -43.535 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -559.739863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667861 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.381 local terms energy: -153.549740 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -40.871 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -563.727519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653137 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.481 local terms energy: -151.416550 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -535.796288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.796288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686732 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.520 local terms energy: -136.780785 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -545.373452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550439 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -146.412 Base-Backbone interact. energy: 4.509 local terms energy: -145.195714 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -41.259 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -523.731710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.731710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.142801 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.465 local terms energy: -142.435313 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -503.558643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569384 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.954 local terms energy: -128.753914 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 3.011 (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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -521.955221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742827 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.949 local terms energy: -130.756549 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -486.126819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.254354 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -135.535 Base-Backbone interact. energy: 1.416 local terms energy: -115.637832 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.424 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -609.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167085 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.001 local terms energy: -165.891700 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -575.617568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242094 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -155.437 Base-Backbone interact. energy: 0.199 local terms energy: -156.408669 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -556.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064828 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.304 local terms energy: -141.324878 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -35.715 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -557.081405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550935 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.608 local terms energy: -141.837713 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -38.199 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -538.766324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137962 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -142.342 Base-Backbone interact. energy: 1.336 local terms energy: -130.210411 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -38.734 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -542.530174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461337 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -146.685 Base-Backbone interact. energy: -1.532 local terms energy: -141.204773 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -519.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433435 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -148.263 Base-Backbone interact. energy: -1.197 local terms energy: -126.991623 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -38.900 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: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -511.327806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.404149 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -142.211 Base-Backbone interact. energy: 0.044 local terms energy: -126.581912 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -502.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743468 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.553 local terms energy: -133.959811 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -496.080695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.778479 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.330 local terms energy: -125.229159 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -41.072 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -595.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933099 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.001 local terms energy: -159.546996 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -567.468059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814904 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.438 local terms energy: -151.826212 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -40.170 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -569.761250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691634 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -152.585 Base-Backbone interact. energy: 0.940 local terms energy: -150.228966 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -554.275873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165696 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -147.893 Base-Backbone interact. energy: 0.762 local terms energy: -142.137557 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -544.717208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.717208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295915 (E_RNA) where: Base-Base interactions energy: -400.765 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.504 local terms energy: -144.027421 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -533.664886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.099336 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -143.811 Base-Backbone interact. energy: 0.327 local terms energy: -131.422723 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -507.876624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545332 (E_RNA) where: Base-Base interactions energy: -380.821 where: short stacking energy: -143.152 Base-Backbone interact. energy: -1.179 local terms energy: -131.091378 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -506.573425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450720 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.944 local terms energy: -125.302072 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -35.344 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -516.364223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.364223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366641 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.702 local terms energy: -120.728528 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -475.425334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.425334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999625 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.859 local terms energy: -126.743762 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -34.773 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: 304 Temperature: 0.900000 Total energy: -599.448830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473778 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.001 local terms energy: -157.486236 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -566.479094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.479094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167440 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -142.887 Base-Backbone interact. energy: -1.090 local terms energy: -154.201319 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -40.541 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -563.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531543 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -144.588 Base-Backbone interact. energy: 1.161 local terms energy: -154.907495 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -552.346182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.883647 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -145.435 Base-Backbone interact. energy: 1.874 local terms energy: -149.658549 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -43.938 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -540.671320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.671320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001604 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -145.312 Base-Backbone interact. energy: 0.820 local terms energy: -143.226454 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -539.758940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.558413 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.505 local terms energy: -140.384323 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -521.022722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.022722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.086002 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -147.124 Base-Backbone interact. energy: 0.815 local terms energy: -140.431257 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -509.796493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.796493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201814 (E_RNA) where: Base-Base interactions energy: -374.270 where: short stacking energy: -136.759 Base-Backbone interact. energy: 1.193 local terms energy: -141.258385 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -506.573364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911324 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.595 local terms energy: -125.447146 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -479.201221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.112445 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -130.771 Base-Backbone interact. energy: 1.328 local terms energy: -122.227567 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -601.476527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599142 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.001 local terms energy: -158.901974 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -571.728430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079022 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -153.444 Base-Backbone interact. energy: 3.874 local terms energy: -154.308803 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -566.401395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680909 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.350 local terms energy: -146.523763 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -546.204270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068498 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -143.581 Base-Backbone interact. energy: -1.433 local terms energy: -136.012517 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -39.892 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -551.302306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.620926 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.167 local terms energy: -147.661412 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -539.699885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250781 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -144.723 Base-Backbone interact. energy: 0.100 local terms energy: -138.561197 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -511.551429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.551429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167373 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.383 local terms energy: -128.533138 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -519.918510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.918510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887106 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.774 local terms energy: -119.519076 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -506.287095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.800019 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.378 local terms energy: -124.202631 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -481.167655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778918 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -136.276 Base-Backbone interact. energy: 1.149 local terms energy: -130.954299 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.913 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628420 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.001 local terms energy: -167.243579 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -570.462932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112294 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -151.969 Base-Backbone interact. energy: -2.038 local terms energy: -147.699047 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -40.957 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: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -566.540649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.161282 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.902 local terms energy: -155.839261 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -550.312209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.525127 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.006 local terms energy: -138.710789 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -549.826537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602042 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -141.738 Base-Backbone interact. energy: 1.763 local terms energy: -153.470236 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -533.625905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.156166 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -138.088 Base-Backbone interact. energy: 5.537 local terms energy: -139.051368 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -38.411 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -530.777622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.777622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828459 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -142.235 Base-Backbone interact. energy: 0.556 local terms energy: -140.660277 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -513.718857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.718857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.265677 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.638 local terms energy: -143.043382 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -494.882859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.882859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.712055 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -137.232 Base-Backbone interact. energy: -1.028 local terms energy: -130.964445 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -472.681678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.544276 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.490 local terms energy: -119.096777 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -610.397179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.397179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.805852 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -172.183528 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -50.938 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -569.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921231 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -154.280 Base-Backbone interact. energy: 2.402 local terms energy: -144.111270 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -565.552622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502968 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -158.066 Base-Backbone interact. energy: 1.713 local terms energy: -141.447633 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -561.720103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979693 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -149.908 Base-Backbone interact. energy: -1.002 local terms energy: -142.486918 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -549.567640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516377 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.634 local terms energy: -143.721890 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -540.122639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653697 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -147.586 Base-Backbone interact. energy: 3.598 local terms energy: -148.267522 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -42.325 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -525.888240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.888240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.455464 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -141.848 Base-Backbone interact. energy: 1.923 local terms energy: -130.142645 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -509.386191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.470784 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -141.373 Base-Backbone interact. energy: 1.224 local terms energy: -130.698403 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.216 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -504.796582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.115950 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.418 local terms energy: -115.826705 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -472.683531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.437338 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -133.351 Base-Backbone interact. energy: 2.228 local terms energy: -116.624955 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.555314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790774 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.077142 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -577.079125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664982 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.864 local terms energy: -151.944777 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -562.717718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934320 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -153.463 Base-Backbone interact. energy: 2.372 local terms energy: -138.933404 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -557.239663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756020 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -153.770 Base-Backbone interact. energy: 0.136 local terms energy: -144.365841 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -544.402479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803784 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -145.360 Base-Backbone interact. energy: 0.565 local terms energy: -150.113292 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -553.963686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749122 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -151.147 Base-Backbone interact. energy: 0.021 local terms energy: -145.918589 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -515.246364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.246364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.002703 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.951 local terms energy: -136.785167 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -512.579632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.033182 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.545 local terms energy: -133.392537 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -40.189 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -493.876256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.047587 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -126.235 Base-Backbone interact. energy: 2.799 local terms energy: -140.296081 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -501.018399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165078 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -137.088 Base-Backbone interact. energy: 0.474 local terms energy: -133.738142 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.246491 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.001 local terms energy: -169.557961 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -578.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109371 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.400 local terms energy: -149.825358 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -565.549979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924065 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -151.921 Base-Backbone interact. energy: 3.069 local terms energy: -151.504643 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -42.280 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -562.548280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757999 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -150.767 Base-Backbone interact. energy: -1.057 local terms energy: -144.677993 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -41.242 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -545.395322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156068 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -144.256 Base-Backbone interact. energy: -1.477 local terms energy: -143.424855 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -552.486497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359715 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -149.808 Base-Backbone interact. energy: 1.980 local terms energy: -137.432296 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.282 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -526.253989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.827420 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.550 local terms energy: -129.369320 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 4.573 (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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -522.803952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.803952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.732365 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.334 local terms energy: -126.214332 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -510.035339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.035339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713594 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -139.285 Base-Backbone interact. energy: -1.272 local terms energy: -129.178942 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -476.088551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.282059 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -133.108 Base-Backbone interact. energy: -1.454 local terms energy: -105.851574 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.778608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253558 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.001 local terms energy: -166.694028 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -585.141865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290336 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.277 local terms energy: -154.515700 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -43.449 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -562.816337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.816337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916531 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.082 local terms energy: -140.048046 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -567.994268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506030 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -153.107 Base-Backbone interact. energy: 0.635 local terms energy: -145.274024 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.838 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -546.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389350 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -139.888 Base-Backbone interact. energy: -1.826 local terms energy: -151.615870 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -538.119409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925976 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -147.034 Base-Backbone interact. energy: 0.897 local terms energy: -141.820051 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -523.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277244 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.152 local terms energy: -140.367663 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -528.524992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915997 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.531 local terms energy: -133.774614 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 2.391 (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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -522.897158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.025387 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.443 local terms energy: -122.017060 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -36.820 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -481.082340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.082340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657770 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.359 local terms energy: -112.443265 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -614.208151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236464 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.000 local terms energy: -171.441600 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -577.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.851257 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.892 local terms energy: -157.331283 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -43.194 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -561.052147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171477 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -149.645 Base-Backbone interact. energy: -1.098 local terms energy: -146.469764 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -40.344 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: 311 Temperature: 1.050000 Total energy: -548.411852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732071 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -149.232 Base-Backbone interact. energy: 3.156 local terms energy: -143.517368 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -37.044 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -545.524701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956768 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -150.828 Base-Backbone interact. energy: 0.771 local terms energy: -128.494451 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -551.195555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810356 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -148.536 Base-Backbone interact. energy: 2.501 local terms energy: -143.775472 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.809 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -516.370836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.370836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.060376 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.429 local terms energy: -128.288559 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -529.256967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.447016 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -145.258 Base-Backbone interact. energy: 2.435 local terms energy: -131.602423 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -477.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.634844 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -131.657 Base-Backbone interact. energy: 1.133 local terms energy: -120.856075 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -479.067957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.067957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.403554 (E_RNA) where: Base-Base interactions energy: -362.425 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.299 local terms energy: -119.973365 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -5.535 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.858660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.858660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.221585 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.001 local terms energy: -173.845327 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -583.148636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494558 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.352 local terms energy: -144.850344 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -567.188945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627310 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.964 local terms energy: -152.289628 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -41.532 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: 312 Temperature: 1.050000 Total energy: -565.504720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689686 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.970 local terms energy: -137.517275 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -546.712915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337706 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -149.346 Base-Backbone interact. energy: 0.946 local terms energy: -145.258562 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -542.757652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354567 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -148.757 Base-Backbone interact. energy: 1.503 local terms energy: -143.209194 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -515.629638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310601 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.351 local terms energy: -131.034440 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -532.544515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987830 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -143.572 Base-Backbone interact. energy: -1.362 local terms energy: -128.554065 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -38.903 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -517.862628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694068 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -144.591 Base-Backbone interact. energy: 0.372 local terms energy: -131.281792 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.627349 (E_RNA) where: Base-Base interactions energy: -351.129 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.420 local terms energy: -141.078255 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -604.687728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055875 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -166.390401 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.963 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -575.602051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981838 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.876 local terms energy: -155.982491 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -42.514 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -559.700174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270341 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.334 local terms energy: -143.017826 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -559.744493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258786 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -157.951 Base-Backbone interact. energy: 0.395 local terms energy: -140.240833 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -555.234255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879658 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -153.828 Base-Backbone interact. energy: -1.204 local terms energy: -144.142765 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -543.828477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195536 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -146.456 Base-Backbone interact. energy: 1.145 local terms energy: -138.890609 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -509.419470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.831159 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -141.512 Base-Backbone interact. energy: -1.106 local terms energy: -140.283182 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -520.504585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930940 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -141.725 Base-Backbone interact. energy: -1.340 local terms energy: -126.934743 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -507.137914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.137914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699473 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -137.080 Base-Backbone interact. energy: 0.381 local terms energy: -127.404193 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -480.157597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.157597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012780 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -132.747 Base-Backbone interact. energy: 1.215 local terms energy: -120.032224 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -612.175395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560532 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -166.095875 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.363 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -577.353287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221526 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.573 local terms energy: -150.177838 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -569.156039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667708 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -158.075 Base-Backbone interact. energy: -1.863 local terms energy: -146.868147 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -40.055 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -565.308970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715300 (E_RNA) where: Base-Base interactions energy: -416.981 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.099 local terms energy: -148.635821 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.121 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -555.928845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063634 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -153.741 Base-Backbone interact. energy: 1.940 local terms energy: -143.420151 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -545.839661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612858 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.383 local terms energy: -144.662778 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -39.600 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -521.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103201 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -143.514 Base-Backbone interact. energy: 1.956 local terms energy: -139.890629 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.951 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -512.862914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.862914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.902518 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -141.882 Base-Backbone interact. energy: 0.691 local terms energy: -122.016425 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -504.673728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727443 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.759 local terms energy: -130.706603 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -505.763267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.763267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.957148 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.688 local terms energy: -128.888635 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -627.525858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.525858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.664427 (E_RNA) where: Base-Base interactions energy: -453.084 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.156 local terms energy: -174.424125 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.458 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -591.814546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143314 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -162.146 Base-Backbone interact. energy: 1.510 local terms energy: -159.946763 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -42.859 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -558.039130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975777 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -153.731 Base-Backbone interact. energy: 0.666 local terms energy: -146.671815 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -558.937750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454010 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -146.459 Base-Backbone interact. energy: 1.009 local terms energy: -148.689504 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -545.987643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992907 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -147.439 Base-Backbone interact. energy: 0.447 local terms energy: -145.037669 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -523.019403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.019403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.317961 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.338 local terms energy: -146.356967 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -546.970910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.970910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791574 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -146.222 Base-Backbone interact. energy: -1.572 local terms energy: -141.351180 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -502.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.790911 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -141.078 Base-Backbone interact. energy: 0.498 local terms energy: -120.887112 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -494.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.554054 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -140.334 Base-Backbone interact. energy: -2.459 local terms energy: -124.792072 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -506.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483464 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.169 local terms energy: -126.926137 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -592.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352047 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.882 local terms energy: -155.542128 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -42.443 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -609.514705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.514705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682510 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.075 local terms energy: -161.957748 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -52.959 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: 316 Temperature: 1.000000 Total energy: -565.773390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271462 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.418 local terms energy: -155.672357 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -564.265495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981268 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.391 local terms energy: -140.108339 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -528.796167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.796167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030485 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.664 local terms energy: -142.169616 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -540.968921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186972 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -147.311 Base-Backbone interact. energy: -1.147 local terms energy: -133.287291 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -528.691464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637434 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.295 local terms energy: -141.791883 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -527.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.089247 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -149.000 Base-Backbone interact. energy: 2.144 local terms energy: -132.277196 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -41.334 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702096 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -148.188 Base-Backbone interact. energy: 1.013 local terms energy: -132.428845 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -40.361 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -509.609306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642270 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -133.897 Base-Backbone interact. energy: 1.100 local terms energy: -134.458318 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -593.999605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624048 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.776 local terms energy: -155.688579 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -40.757 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -604.840406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.212575 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -165.102440 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -565.940020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231221 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.050 local terms energy: -145.973696 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -552.604707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.640541 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.220 local terms energy: -158.808623 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -548.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259673 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -142.737 Base-Backbone interact. energy: 1.981 local terms energy: -145.345055 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -533.478382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296409 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.526 local terms energy: -144.391121 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -537.849029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152711 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -148.622 Base-Backbone interact. energy: 1.881 local terms energy: -140.777650 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.117 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -519.669893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.669893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.732657 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -140.936 Base-Backbone interact. energy: -1.288 local terms energy: -124.251368 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -524.501469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644066 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -137.390 Base-Backbone interact. energy: 2.296 local terms energy: -138.809484 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -501.157194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.157194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.673511 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -143.406 Base-Backbone interact. energy: 4.016 local terms energy: -106.450479 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072138 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.279 local terms energy: -161.948642 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -581.152697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581441 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -155.829 Base-Backbone interact. energy: 3.733 local terms energy: -149.586540 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -41.330 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: 318 Temperature: 1.000000 Total energy: -567.678538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.461467 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -155.581 Base-Backbone interact. energy: 1.442 local terms energy: -156.849492 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.367 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -554.500139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.500139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371496 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.866 local terms energy: -150.538207 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -543.769437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.123980 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -147.335 Base-Backbone interact. energy: 2.013 local terms energy: -144.540947 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -529.664903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.394754 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -143.905 Base-Backbone interact. energy: -1.474 local terms energy: -145.942361 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -526.722094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.405853 (E_RNA) where: Base-Base interactions energy: -388.133 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.847 local terms energy: -138.425321 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -38.942 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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -525.910753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727011 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -140.163 Base-Backbone interact. energy: 2.765 local terms energy: -145.648989 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -43.414 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -523.594283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932079 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.633 local terms energy: -139.422245 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -488.869447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369807 (E_RNA) where: Base-Base interactions energy: -371.685 where: short stacking energy: -138.969 Base-Backbone interact. energy: 1.984 local terms energy: -124.668461 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 5.500 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -612.348164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.580818 (E_RNA) where: Base-Base interactions energy: -443.953 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.575 local terms energy: -168.810872 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -573.546694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.890766 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.523 local terms energy: -154.576320 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -565.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044221 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -156.624 Base-Backbone interact. energy: -1.833 local terms energy: -144.513024 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -42.958 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -546.192107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.192107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862090 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.608 local terms energy: -136.823042 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -35.954 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -549.838312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169001 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -145.972 Base-Backbone interact. energy: 0.795 local terms energy: -150.715618 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -537.837111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.353650 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -149.328 Base-Backbone interact. energy: 0.783 local terms energy: -135.975657 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -526.700882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.018004 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.912 local terms energy: -134.221386 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -507.758673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.758673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379102 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.710 local terms energy: -133.446579 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -506.381298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.498036 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -142.782 Base-Backbone interact. energy: 0.750 local terms energy: -110.905021 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -493.022147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.022147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939273 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -132.564 Base-Backbone interact. energy: -0.645 local terms energy: -125.453993 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -618.476701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947329 (E_RNA) where: Base-Base interactions energy: -449.813 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.001 local terms energy: -169.133575 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.719 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -579.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.919832 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -151.320 Base-Backbone interact. energy: 0.011 local terms energy: -156.851927 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -40.713 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -556.979547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371157 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -161.273 Base-Backbone interact. energy: 7.031 local terms energy: -151.935477 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -539.793356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318486 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.358 local terms energy: -143.328865 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -543.457708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558255 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.186 local terms energy: -142.521342 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -39.331 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -548.993071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558187 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.331 local terms energy: -137.015576 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -41.044 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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -537.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445225 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.313 local terms energy: -149.902552 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -518.858566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597344 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.639 local terms energy: -137.079581 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -37.454 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -508.007993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.922048 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.871 local terms energy: -137.643883 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -40.243 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -491.800356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152370 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -132.577 Base-Backbone interact. energy: 4.911 local terms energy: -128.977623 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.804118 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.002 local terms energy: -169.369171 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -573.480949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955167 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -150.390 Base-Backbone interact. energy: 1.905 local terms energy: -159.317730 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -40.853 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -559.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426928 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.416 local terms energy: -145.769104 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.218 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -566.453661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059089 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.814 local terms energy: -144.860499 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -537.914497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487614 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -145.295 Base-Backbone interact. energy: 0.501 local terms energy: -136.288062 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -540.462515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432516 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -145.294 Base-Backbone interact. energy: -2.157 local terms energy: -141.024607 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -545.718833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.620514 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -154.166 Base-Backbone interact. energy: 0.932 local terms energy: -139.880470 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -40.141 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -518.616624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.539755 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -142.750 Base-Backbone interact. energy: 1.896 local terms energy: -138.436653 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -506.529211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.529211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.541177 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.200 local terms energy: -121.758960 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 2.012 (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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -507.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235166 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -137.939 Base-Backbone interact. energy: -1.171 local terms energy: -138.621766 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -597.620143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861469 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.616 local terms energy: -163.248665 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.241 (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: 322 Temperature: 0.950000 Total energy: -582.917608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.917608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532724 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -159.922 Base-Backbone interact. energy: 0.233 local terms energy: -152.372708 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -44.689 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -562.409123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.260089 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.013 local terms energy: -150.721410 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -555.928972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911391 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.514 local terms energy: -155.896786 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -552.969757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705225 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.244 local terms energy: -134.237546 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.272 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -549.158179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514507 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.648 local terms energy: -138.655307 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -537.806833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.806833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548731 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -136.222 Base-Backbone interact. energy: 0.067 local terms energy: -145.996691 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.375 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: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -514.891550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294019 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -143.559 Base-Backbone interact. energy: 0.934 local terms energy: -128.589476 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -39.576 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -502.132220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725036 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -137.544 Base-Backbone interact. energy: 0.227 local terms energy: -137.798034 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -493.465328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.876510 (E_RNA) where: Base-Base interactions energy: -371.504 where: short stacking energy: -130.370 Base-Backbone interact. energy: -1.288 local terms energy: -123.084394 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -611.210238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406316 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.001 local terms energy: -164.675463 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.182 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -568.135389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434401 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.002 local terms energy: -149.170125 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.299 (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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -570.984554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786084 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -154.677 Base-Backbone interact. energy: -1.319 local terms energy: -151.328047 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -561.635437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965709 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.348 local terms energy: -137.133374 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -551.937933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.937933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131941 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -151.620 Base-Backbone interact. energy: 0.127 local terms energy: -152.463516 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -545.740360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558335 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -151.694 Base-Backbone interact. energy: 1.822 local terms energy: -137.660534 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -528.599806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.681622 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.220 local terms energy: -140.241691 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -517.466745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.466745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460792 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -149.246 Base-Backbone interact. energy: 0.590 local terms energy: -123.921159 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -490.564463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.397254 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -127.238 Base-Backbone interact. energy: -1.039 local terms energy: -138.187244 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -506.125319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.125319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.793898 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.451 local terms energy: -121.283866 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.536167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.536167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869346 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.292 local terms energy: -167.919939 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -564.277753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.598464 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -158.920 Base-Backbone interact. energy: 0.311 local terms energy: -143.934095 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -573.423576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783008 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -157.410 Base-Backbone interact. energy: 0.834 local terms energy: -149.640556 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.578128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459708 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.646 local terms energy: -150.216164 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -561.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686206 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -147.581 Base-Backbone interact. energy: 0.676 local terms energy: -146.646987 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -540.553777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461895 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.616 local terms energy: -138.090106 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -535.627200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.672475 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.265 local terms energy: -145.828775 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -40.536 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -517.758140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.758140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160424 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.926 local terms energy: -137.882960 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -499.235421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823492 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -144.384 Base-Backbone interact. energy: -1.060 local terms energy: -119.439284 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -493.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.071812 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -139.419 Base-Backbone interact. energy: 0.484 local terms energy: -123.527277 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.935256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267110 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.025 local terms energy: -168.597835 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.816 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -569.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086695 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.570 local terms energy: -145.635767 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -559.715191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775965 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -150.823 Base-Backbone interact. energy: 1.734 local terms energy: -158.957468 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -563.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617408 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.426 local terms energy: -150.280363 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.577 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -558.402078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406734 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -151.223 Base-Backbone interact. energy: -1.164 local terms energy: -150.268087 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -547.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790731 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -159.533 Base-Backbone interact. energy: 2.307 local terms energy: -142.889644 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.071 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -538.372947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206044 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.620 local terms energy: -138.973832 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -36.948 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -523.389428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773577 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -140.104 Base-Backbone interact. energy: 1.748 local terms energy: -141.626617 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -503.016915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.016915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601421 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.612 local terms energy: -117.672374 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -504.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.388820 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.529 local terms energy: -132.908808 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -607.597112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964453 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.000 local terms energy: -167.758996 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -569.492556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841444 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.520 local terms energy: -144.565848 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -557.899836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041849 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -152.757 Base-Backbone interact. energy: 1.205 local terms energy: -147.186306 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.169 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -556.476630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346400 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.337 local terms energy: -148.210954 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -551.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478665 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -144.782 Base-Backbone interact. energy: -1.216 local terms energy: -141.282126 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -37.833 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -535.461431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303560 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.185 local terms energy: -145.320501 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -532.619913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243593 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -145.380 Base-Backbone interact. energy: -1.306 local terms energy: -134.241482 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -520.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.713541 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -131.614 Base-Backbone interact. energy: -1.368 local terms energy: -142.087733 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -537.529744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.529744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.142464 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -143.670 Base-Backbone interact. energy: -1.090 local terms energy: -140.993812 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.613 (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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -477.873274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.873274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.505862 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.669 local terms energy: -124.644258 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -619.641964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.641964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.818793 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.251 local terms energy: -176.960651 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -52.879 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -569.563522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649171 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -152.511 Base-Backbone interact. energy: 0.913 local terms energy: -151.882970 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -40.832 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -559.461601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039385 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -150.276 Base-Backbone interact. energy: 0.161 local terms energy: -154.455166 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -43.613 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -553.755915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229270 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -149.285 Base-Backbone interact. energy: 0.315 local terms energy: -149.302085 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -562.566686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003668 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.634 local terms energy: -146.517198 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -40.214 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -548.233463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.385082 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -148.143 Base-Backbone interact. energy: -1.619 local terms energy: -145.218712 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.152 (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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -538.840462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092473 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.114 local terms energy: -136.974595 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -519.897170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.897170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888936 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -134.976 Base-Backbone interact. energy: -1.341 local terms energy: -136.465286 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -498.402728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314845 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -129.529 Base-Backbone interact. energy: 4.470 local terms energy: -137.615411 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -478.269804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.269804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321286 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.979 local terms energy: -123.074393 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.461634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.461634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614918 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.042 local terms energy: -167.207428 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -568.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720749 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.565 local terms energy: -145.597023 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -41.879 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -564.676856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595486 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -156.499 Base-Backbone interact. energy: 1.607 local terms energy: -156.332978 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -566.590129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133756 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.843 local terms energy: -148.110012 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -42.016 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -552.385902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907139 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -149.094 Base-Backbone interact. energy: 2.516 local terms energy: -142.729333 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -546.352368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.352368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211318 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.146 local terms energy: -134.685504 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -530.377780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954943 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.442 local terms energy: -139.714406 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -493.879147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.879147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.324065 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -134.178 Base-Backbone interact. energy: 0.118 local terms energy: -133.697158 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -495.136037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.136037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.983993 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.583 local terms energy: -126.154957 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -499.526473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.526473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.038667 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -144.677 Base-Backbone interact. energy: -1.060 local terms energy: -116.664763 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -606.926478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186793 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.000 local terms energy: -171.198566 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -574.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887891 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -155.557 Base-Backbone interact. energy: 0.599 local terms energy: -152.161331 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -40.302 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -556.288279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.905979 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.687 local terms energy: -151.446174 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -555.177053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858637 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.289 local terms energy: -147.097910 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.446303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592049 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.106 local terms energy: -145.003198 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.494 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -546.000781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700091 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -145.400 Base-Backbone interact. energy: 3.923 local terms energy: -144.494860 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -40.643 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -526.559658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.106187 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.783 local terms energy: -145.679276 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -500.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.789820 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -132.468 Base-Backbone interact. energy: 2.812 local terms energy: -137.876951 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -490.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.734864 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -136.373 Base-Backbone interact. energy: 2.060 local terms energy: -115.611947 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -8.114 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -499.551128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562173 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.965 local terms energy: -134.681940 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.137566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282125 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.001 local terms energy: -169.043433 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.000 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -580.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996839 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -153.607 Base-Backbone interact. energy: -1.218 local terms energy: -151.592853 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -42.708 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -573.722687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821349 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.332 local terms energy: -146.449135 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -567.899472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615723 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.778 local terms energy: -151.068008 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -552.208705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461245 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.820 local terms energy: -134.401926 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -540.788547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.935740 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -145.731 Base-Backbone interact. energy: 1.674 local terms energy: -131.569659 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -520.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190090 (E_RNA) where: Base-Base interactions energy: -384.680 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.735 local terms energy: -139.244887 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -512.116807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.116807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.090441 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -140.229 Base-Backbone interact. energy: -1.177 local terms energy: -128.984046 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -508.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917080 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -134.895 Base-Backbone interact. energy: 0.297 local terms energy: -122.674432 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -496.987969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293729 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -134.236 Base-Backbone interact. energy: 2.575 local terms energy: -133.380245 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -603.239656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592213 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.005 local terms energy: -157.718919 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.101 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -571.233784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.233784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695661 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -156.381 Base-Backbone interact. energy: 0.414 local terms energy: -147.978626 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -41.764 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -566.832749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110179 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -149.712 Base-Backbone interact. energy: 1.118 local terms energy: -153.293879 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.319 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -554.047960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452124 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.511 local terms energy: -147.426279 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -561.501594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313062 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -147.064 Base-Backbone interact. energy: -2.211 local terms energy: -155.367188 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -40.394 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: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -536.609703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.609703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576880 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -139.743 Base-Backbone interact. energy: 2.109 local terms energy: -145.342761 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -527.754927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311878 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.860 local terms energy: -135.790095 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -511.578610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408996 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -144.979 Base-Backbone interact. energy: 1.287 local terms energy: -130.418322 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -480.465039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.360273 (E_RNA) where: Base-Base interactions energy: -362.165 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.068 local terms energy: -121.392213 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -472.643514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.643514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082077 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.622 local terms energy: -106.161801 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.874569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.874569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.914515 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.156 local terms energy: -169.262878 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -577.411942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591641 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -160.142 Base-Backbone interact. energy: 2.069 local terms energy: -151.322558 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -40.050 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -560.772285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775730 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.864 local terms energy: -149.259420 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -563.692706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250080 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.425 local terms energy: -153.014477 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -559.115494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772837 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -144.219 Base-Backbone interact. energy: 0.271 local terms energy: -152.049484 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -543.861928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354152 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -152.409 Base-Backbone interact. energy: 3.795 local terms energy: -139.723957 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -537.963884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.139088 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.552 local terms energy: -142.264198 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -516.307141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.307141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311898 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.227 local terms energy: -133.571628 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -476.323737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.323737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.058840 (E_RNA) where: Base-Base interactions energy: -351.431 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.303 local terms energy: -127.324620 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -32.775 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -472.932774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.932774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444693 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -126.917 Base-Backbone interact. energy: 0.209 local terms energy: -112.230681 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -609.977134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197195 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.000 local terms energy: -174.495513 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.518 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -568.105582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412783 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.897 local terms energy: -146.273113 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -565.301394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414367 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -156.335 Base-Backbone interact. energy: 2.136 local terms energy: -144.745776 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -37.299 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -570.459888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854084 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -153.021 Base-Backbone interact. energy: 0.349 local terms energy: -152.224061 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -40.215 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -543.826934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.120351 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -145.119 Base-Backbone interact. energy: 1.257 local terms energy: -138.742645 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -532.472369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.472369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721567 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.539 local terms energy: -142.649791 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -527.317604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.853559 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -139.915 Base-Backbone interact. energy: -1.461 local terms energy: -141.790666 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -520.430717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064249 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.591 local terms energy: -135.103408 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.634 (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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -485.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.390114 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -130.274 Base-Backbone interact. energy: 2.322 local terms energy: -122.211698 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -483.649341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100408 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -136.102 Base-Backbone interact. energy: 5.800 local terms energy: -113.928339 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.556278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704178 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.008 local terms energy: -166.187617 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.298 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -573.755908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645195 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -155.658 Base-Backbone interact. energy: -2.133 local terms energy: -152.077620 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -561.929998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152244 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -157.834 Base-Backbone interact. energy: 0.909 local terms energy: -140.112228 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -560.638157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419176 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.271 local terms energy: -143.057886 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -38.382 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -549.177599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370938 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -142.911 Base-Backbone interact. energy: -1.296 local terms energy: -146.481075 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 3.193 (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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -546.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667604 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.633 local terms energy: -145.063408 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.204 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -526.413114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319031 (E_RNA) where: Base-Base interactions energy: -384.418 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.367 local terms energy: -142.533982 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -510.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435797 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -133.922 Base-Backbone interact. energy: 0.797 local terms energy: -138.546858 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.335 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -491.689388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.121776 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -136.339 Base-Backbone interact. energy: 1.383 local terms energy: -114.817029 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.105 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -458.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957449 (E_RNA) where: Base-Base interactions energy: -339.279 where: short stacking energy: -122.800 Base-Backbone interact. energy: -0.068 local terms energy: -123.610779 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034443 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -169.046047 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -555.518473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440051 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -149.587 Base-Backbone interact. energy: -1.773 local terms energy: -138.810455 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -577.110700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740890 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -160.335 Base-Backbone interact. energy: -1.781 local terms energy: -154.327186 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -564.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650698 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -152.584 Base-Backbone interact. energy: -1.124 local terms energy: -143.172492 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -535.838221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623520 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -139.499 Base-Backbone interact. energy: 1.123 local terms energy: -145.530880 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 1.785 (S_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: 335 Temperature: 1.150000 Total energy: -535.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.323173 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.063 local terms energy: -133.482951 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -38.190 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -527.387778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252293 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.851 local terms energy: -140.492251 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -37.665 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -498.169752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956711 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.416 local terms energy: -126.318498 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -475.718482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.718482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.344152 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -127.703 Base-Backbone interact. energy: 1.284 local terms energy: -120.425659 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.297 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -463.870427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.870427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.542117 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -136.639 Base-Backbone interact. energy: 0.894 local terms energy: -126.318094 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.584260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923358 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.000 local terms energy: -161.458050 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.242 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: 336 Temperature: 0.950000 Total energy: -568.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511119 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -148.578 Base-Backbone interact. energy: -1.039 local terms energy: -148.641640 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -566.678400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344520 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.137 local terms energy: -151.106392 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -571.300957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690543 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.864 local terms energy: -154.225323 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -547.727635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189601 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -142.288 Base-Backbone interact. energy: 1.139 local terms energy: -148.365371 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -524.171031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.395643 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -136.565 Base-Backbone interact. energy: 0.075 local terms energy: -141.148378 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -37.850 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -536.938627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486627 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.321 local terms energy: -131.075199 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -40.321 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: 336 Temperature: 1.250000 Total energy: -488.557080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.557080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499364 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -130.696 Base-Backbone interact. energy: -2.703 local terms energy: -119.727214 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -506.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521315 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.534 local terms energy: -129.537742 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -447.891878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.891878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757650 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.597 local terms energy: -112.214473 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -611.159993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394856 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -170.028607 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -573.691355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378445 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.334 local terms energy: -151.643865 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -572.799373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.436887 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.833 local terms energy: -150.593195 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.052 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -535.189752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.189752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.676254 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -147.074 Base-Backbone interact. energy: 4.351 local terms energy: -134.662473 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -558.778343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451889 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -150.620 Base-Backbone interact. energy: -1.120 local terms energy: -146.240791 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.070 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -536.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576521 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -140.325 Base-Backbone interact. energy: -1.167 local terms energy: -146.693931 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -42.536 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -534.704069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163030 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -147.171 Base-Backbone interact. energy: -1.147 local terms energy: -137.472556 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -37.069 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -504.828881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786151 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.184 local terms energy: -136.584000 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -34.136 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -487.443869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.443869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.271810 (E_RNA) where: Base-Base interactions energy: -371.721 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.436 local terms energy: -117.459893 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -433.569546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.569546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.127352 (E_RNA) where: Base-Base interactions energy: -315.986 where: short stacking energy: -118.119 Base-Backbone interact. energy: -1.207 local terms energy: -125.934228 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.032575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.032575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074736 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.001 local terms energy: -170.316466 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -567.088330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115172 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -150.481 Base-Backbone interact. energy: -1.510 local terms energy: -155.617008 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -556.660472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785694 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -150.413 Base-Backbone interact. energy: -1.682 local terms energy: -137.193768 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -567.219300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997988 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -154.236 Base-Backbone interact. energy: -2.296 local terms energy: -142.315952 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.757 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -544.568179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.568179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542405 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -146.292 Base-Backbone interact. energy: -1.424 local terms energy: -144.023156 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -40.363 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: 338 Temperature: 1.150000 Total energy: -543.626666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256986 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.858 local terms energy: -137.503102 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -37.892 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: 338 Temperature: 1.200000 Total energy: -521.423344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.123618 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -138.222 Base-Backbone interact. energy: 1.220 local terms energy: -137.903137 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -517.529167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.971387 (E_RNA) where: Base-Base interactions energy: -388.639 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.046 local terms energy: -135.286288 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -514.946283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.946283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.780498 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -139.679 Base-Backbone interact. energy: 4.701 local terms energy: -129.250763 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -38.664 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -441.079920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.079920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.513387 (E_RNA) where: Base-Base interactions energy: -336.787 where: short stacking energy: -132.054 Base-Backbone interact. energy: 3.010 local terms energy: -114.736423 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -29.825 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: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -606.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516149 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.009 local terms energy: -165.527518 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -574.190537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.763186 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.908 local terms energy: -145.911186 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -568.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813095 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -153.830 Base-Backbone interact. energy: 1.338 local terms energy: -154.192939 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -41.272 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -570.112128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297581 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -154.574 Base-Backbone interact. energy: -1.535 local terms energy: -137.231329 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.864 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384545 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -149.823 Base-Backbone interact. energy: 0.603 local terms energy: -135.460875 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -528.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014173 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.574 local terms energy: -125.726583 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.270 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -515.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682259 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -139.132 Base-Backbone interact. energy: 0.272 local terms energy: -137.971723 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -43.065 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -508.620278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748585 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.727 local terms energy: -131.192710 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -40.219 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -498.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.149356 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.301 local terms energy: -119.354328 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -437.653569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.653569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.076517 (E_RNA) where: Base-Base interactions energy: -334.141 where: short stacking energy: -116.892 Base-Backbone interact. energy: 6.155 local terms energy: -115.091059 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 5.423 (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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.357228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654901 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.124 local terms energy: -166.406828 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -564.875750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530978 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -152.120 Base-Backbone interact. energy: 0.343 local terms energy: -152.449740 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -565.460947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778551 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -151.417 Base-Backbone interact. energy: -2.186 local terms energy: -145.804663 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -564.961922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184257 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.445 local terms energy: -144.467883 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -536.296107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195086 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -145.004 Base-Backbone interact. energy: 3.816 local terms energy: -138.588002 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -537.350283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.732981 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -152.232 Base-Backbone interact. energy: 0.820 local terms energy: -135.091290 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -531.265961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.930020 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -143.961 Base-Backbone interact. energy: -1.461 local terms energy: -133.208787 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -522.032615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.032615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699236 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.941 local terms energy: -124.829214 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -448.372780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.372780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.853742 (E_RNA) where: Base-Base interactions energy: -332.953 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.225 local terms energy: -123.604681 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -490.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892411 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -129.467 Base-Backbone interact. energy: 5.311 local terms energy: -130.494228 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -37.551 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -617.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.967182 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.000 local terms energy: -165.933422 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.853 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -568.087474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826869 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.728 local terms energy: -150.960520 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -43.537 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -571.163102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.163102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644150 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -155.868 Base-Backbone interact. energy: 0.209 local terms energy: -150.347263 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.600 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -547.552517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.552517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.048447 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -149.541 Base-Backbone interact. energy: 1.811 local terms energy: -144.314605 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -540.121539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877354 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -152.069 Base-Backbone interact. energy: 1.039 local terms energy: -144.757315 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -537.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320653 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -145.563 Base-Backbone interact. energy: -2.020 local terms energy: -129.080691 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -519.278551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.278551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.859580 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -136.688 Base-Backbone interact. energy: -1.504 local terms energy: -137.132157 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -532.861160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.861160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851034 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -145.309 Base-Backbone interact. energy: 1.122 local terms energy: -135.505356 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -40.409 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -460.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.392851 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.244 local terms energy: -115.857632 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -506.750472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577648 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -141.666 Base-Backbone interact. energy: 0.776 local terms energy: -122.912278 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 4.827 (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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -611.638772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662456 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.242 local terms energy: -165.380142 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -564.625044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352391 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -151.274 Base-Backbone interact. energy: -1.487 local terms energy: -150.011712 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -572.938810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.398355 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -157.253 Base-Backbone interact. energy: -1.121 local terms energy: -150.172603 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -549.497848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941278 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.074 local terms energy: -150.211568 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -41.124 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -526.466883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.466883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.192811 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.410 local terms energy: -132.961360 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -537.742285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551650 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -151.107 Base-Backbone interact. energy: 1.518 local terms energy: -130.776614 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -526.477025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311390 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -152.645 Base-Backbone interact. energy: -1.314 local terms energy: -122.806367 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.497 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: 342 Temperature: 1.250000 Total energy: -499.843424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.843424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440379 (E_RNA) where: Base-Base interactions energy: -366.295 where: short stacking energy: -137.264 Base-Backbone interact. energy: 2.339 local terms energy: -137.484196 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -481.166128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.166128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.049402 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -122.477 Base-Backbone interact. energy: 0.428 local terms energy: -128.304364 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.596 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -431.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.658680 (E_RNA) where: Base-Base interactions energy: -336.362 where: short stacking energy: -122.964 Base-Backbone interact. energy: 0.317 local terms energy: -105.614097 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.139380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333866 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.280 local terms energy: -160.287299 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -52.257 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: 343 Temperature: 0.950000 Total energy: -578.295123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498788 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.714 local terms energy: -156.417740 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -561.788912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.788912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031586 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -154.416 Base-Backbone interact. energy: 4.866 local terms energy: -139.177911 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -40.240 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -565.223737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434653 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.361 local terms energy: -141.009637 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -557.670872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.589860 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -149.023 Base-Backbone interact. energy: 0.183 local terms energy: -146.441919 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -541.699373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.106619 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -147.851 Base-Backbone interact. energy: 2.122 local terms energy: -139.862225 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -530.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045265 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.956 local terms energy: -142.552491 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -516.152233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.152233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.006630 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -142.089 Base-Backbone interact. energy: 1.836 local terms energy: -135.604833 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -497.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391873 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.353 local terms energy: -133.597296 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 3.132 (S_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: 343 Temperature: 1.350000 Total energy: -421.774419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.774419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.628428 (E_RNA) where: Base-Base interactions energy: -306.565 where: short stacking energy: -109.701 Base-Backbone interact. energy: 0.942 local terms energy: -125.004583 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 8.854 (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: 344 Temperature: 0.900000 Total energy: -579.692840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824609 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -156.302 Base-Backbone interact. energy: -2.245 local terms energy: -155.681522 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -40.123 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -600.740479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919899 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.122 local terms energy: -159.857622 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -576.393089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723930 (E_RNA) where: Base-Base interactions energy: -421.169 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.150 local terms energy: -155.405105 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -40.726 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: 344 Temperature: 1.050000 Total energy: -560.682801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216116 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -152.421 Base-Backbone interact. energy: 0.374 local terms energy: -147.230861 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -551.391350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038405 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -150.685 Base-Backbone interact. energy: 1.338 local terms energy: -148.505783 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -538.043776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594301 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.412 local terms energy: -129.902372 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.013 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -525.942243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.942243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.475611 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -138.729 Base-Backbone interact. energy: 0.094 local terms energy: -136.118713 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.533 (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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -527.370712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088987 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -145.038 Base-Backbone interact. energy: 0.821 local terms energy: -140.525764 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.274 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -517.908233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748212 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.859 local terms energy: -134.751216 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -39.051 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -439.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.792117 (E_RNA) where: Base-Base interactions energy: -323.202 where: short stacking energy: -112.778 Base-Backbone interact. energy: 1.309 local terms energy: -121.898543 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 3.975 (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: 345 Temperature: 0.900000 Total energy: -577.068729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530294 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -149.905 Base-Backbone interact. energy: -1.737 local terms energy: -151.964618 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -608.075333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192177 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.005 local terms energy: -162.733101 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -558.998067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398931 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.767 local terms energy: -138.250967 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.260 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -559.411161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.287518 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -149.679 Base-Backbone interact. energy: -1.385 local terms energy: -154.265980 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -42.795 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -548.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798868 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -145.929 Base-Backbone interact. energy: -1.269 local terms energy: -144.882126 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -532.118873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.475260 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -144.720 Base-Backbone interact. energy: 0.930 local terms energy: -140.199887 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -537.728248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.292419 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.082 local terms energy: -139.389070 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.927 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -535.736561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393688 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.105 local terms energy: -138.281611 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.924 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -504.145007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696999 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -145.501 Base-Backbone interact. energy: 2.602 local terms energy: -121.112834 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -39.994 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: 345 Temperature: 1.350000 Total energy: -426.016140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.016140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.014621 (E_RNA) where: Base-Base interactions energy: -318.277 where: short stacking energy: -124.051 Base-Backbone interact. energy: 1.856 local terms energy: -114.593619 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -602.444423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803821 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -164.257210 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.320 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -575.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118723 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -156.756 Base-Backbone interact. energy: 0.789 local terms energy: -150.959685 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -566.906067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521183 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.376 local terms energy: -148.812192 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -567.067171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343488 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -146.236 Base-Backbone interact. energy: 0.063 local terms energy: -154.416102 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.621 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -550.447926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.447926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870670 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -153.120 Base-Backbone interact. energy: -1.272 local terms energy: -137.195882 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.183 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: 346 Temperature: 1.150000 Total energy: -538.250809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.250809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.198330 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -145.682 Base-Backbone interact. energy: 0.782 local terms energy: -139.559591 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -38.800 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) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -530.676045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.676045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764196 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.282 local terms energy: -132.457791 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -521.109115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.109115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939100 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -132.312 Base-Backbone interact. energy: -1.448 local terms energy: -138.723067 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -498.103925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.103925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058811 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -136.881 Base-Backbone interact. energy: -0.511 local terms energy: -128.598557 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -39.214 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -406.135927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.135927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.104967 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -105.001 Base-Backbone interact. energy: 1.842 local terms energy: -119.832694 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 14.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -614.378940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.458175 (E_RNA) where: Base-Base interactions energy: -448.751 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.003 local terms energy: -165.704307 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.644 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -568.688529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913082 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.201 local terms energy: -149.753043 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -568.527244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141128 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.223 local terms energy: -143.006073 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -559.195684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.195684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536868 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -152.868 Base-Backbone interact. energy: -2.272 local terms energy: -137.602711 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -558.761448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557098 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -156.361 Base-Backbone interact. energy: 2.191 local terms energy: -150.182748 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.268 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -529.631782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.631782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665818 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.177 local terms energy: -138.523798 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -528.572090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138837 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -149.541 Base-Backbone interact. energy: 1.508 local terms energy: -138.462321 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -525.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020461 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -146.564 Base-Backbone interact. energy: 0.330 local terms energy: -119.181011 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -507.763243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.212234 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -135.362 Base-Backbone interact. energy: 0.523 local terms energy: -138.952026 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -435.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.348784 (E_RNA) where: Base-Base interactions energy: -320.633 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.145 local terms energy: -129.571386 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.718421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868388 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.041 local terms energy: -163.629598 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -51.009 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -583.846832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030265 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.286 local terms energy: -163.099135 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -565.094080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683977 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.993 local terms energy: -144.284161 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -37.104 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -561.841680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438457 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -147.766 Base-Backbone interact. energy: 1.227 local terms energy: -147.524815 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -552.915397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512019 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.202 local terms energy: -142.266486 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -531.941431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.685536 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.185 local terms energy: -138.162165 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.234 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -552.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334610 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -150.934 Base-Backbone interact. energy: -1.032 local terms energy: -127.156419 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.817534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.817534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976879 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -147.256 Base-Backbone interact. energy: 0.228 local terms energy: -147.711804 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -494.792671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.154289 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.129 local terms energy: -133.318863 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -419.373246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.373246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.767364 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -117.085 Base-Backbone interact. energy: -0.594 local terms energy: -108.414088 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.316369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.699629 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.001 local terms energy: -168.010694 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -566.747230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221960 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.829 local terms energy: -143.220585 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -572.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382545 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.771 local terms energy: -141.305202 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -553.878456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565621 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -156.266 Base-Backbone interact. energy: 0.935 local terms energy: -141.153500 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.413994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.413994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329194 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.513 local terms energy: -144.411554 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -536.562386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.562386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011325 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.050 local terms energy: -139.396995 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -516.968488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.732702 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.755 local terms energy: -126.371205 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -533.929060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.987059 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -144.941 Base-Backbone interact. energy: -1.121 local terms energy: -134.812317 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -493.072896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.916556 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.019 local terms energy: -123.967587 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.848 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -419.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.019103 (E_RNA) where: Base-Base interactions energy: -308.890 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.226 local terms energy: -114.902699 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.411750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.463647 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.077 local terms energy: -167.977674 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -567.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661992 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -154.269 Base-Backbone interact. energy: -2.045 local terms energy: -142.792133 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -564.846675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600991 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.205 local terms energy: -144.394970 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -41.086 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -558.492253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591995 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.849 local terms energy: -149.302367 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -40.985 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: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -549.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080075 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.756 local terms energy: -138.976034 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -550.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821936 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -155.067 Base-Backbone interact. energy: -1.559 local terms energy: -136.390795 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -524.755191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.755191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237337 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -147.019 Base-Backbone interact. energy: 2.830 local terms energy: -127.927800 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -534.324577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.324577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952462 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -140.638 Base-Backbone interact. energy: 0.191 local terms energy: -130.338088 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -41.035 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -497.533840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.420905 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -140.437 Base-Backbone interact. energy: 0.662 local terms energy: -116.937232 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -395.685120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.685120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.480271 (E_RNA) where: Base-Base interactions energy: -294.584 where: short stacking energy: -107.033 Base-Backbone interact. energy: -0.448 local terms energy: -111.448365 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 10.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -615.490732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.602991 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.001 local terms energy: -174.020071 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.300 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -569.118642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086629 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -152.760 Base-Backbone interact. energy: 3.824 local terms energy: -152.090157 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -39.803 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -567.433224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580345 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -158.118 Base-Backbone interact. energy: 3.227 local terms energy: -153.884626 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -42.823 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.326550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.326550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731627 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -159.035 Base-Backbone interact. energy: 0.867 local terms energy: -135.208682 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.405 (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: 351 Temperature: 1.100000 Total energy: -552.831701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.831701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260425 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -151.668 Base-Backbone interact. energy: -1.346 local terms energy: -149.850328 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -549.196596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671757 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -148.158 Base-Backbone interact. energy: 0.488 local terms energy: -146.786855 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -529.406102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.406102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773423 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.592 local terms energy: -127.842397 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.832 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: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -507.360685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.360685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.825799 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -135.916 Base-Backbone interact. energy: -1.764 local terms energy: -136.194350 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -506.038227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.038227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926091 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.503 local terms energy: -125.184729 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -396.105093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.105093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.061560 (E_RNA) where: Base-Base interactions energy: -298.116 where: short stacking energy: -113.732 Base-Backbone interact. energy: 0.223 local terms energy: -109.168289 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -615.161891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.401470 (E_RNA) where: Base-Base interactions energy: -447.528 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.002 local terms energy: -167.871469 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -566.635223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933591 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -154.029 Base-Backbone interact. energy: 1.474 local terms energy: -153.848154 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -39.837 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -571.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528212 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -153.929 Base-Backbone interact. energy: 0.887 local terms energy: -153.533239 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -43.285 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -564.399001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610901 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.419 local terms energy: -148.915819 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -554.123043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380881 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.127 local terms energy: -150.770467 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -536.212062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619189 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -141.591 Base-Backbone interact. energy: -2.530 local terms energy: -141.015731 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -520.473495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743319 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -136.397 Base-Backbone interact. energy: 3.017 local terms energy: -126.779996 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -530.452375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.452375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429887 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.344 local terms energy: -147.122128 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -502.634972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650761 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -141.500 Base-Backbone interact. energy: 3.221 local terms energy: -114.760484 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -458.697414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.697414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037705 (E_RNA) where: Base-Base interactions energy: -343.933 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.259 local terms energy: -121.846185 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 7.340 (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: 353 Temperature: 0.900000 Total energy: -613.235357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745063 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.000 local terms energy: -171.128817 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -568.565252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545805 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -149.524 Base-Backbone interact. energy: -1.188 local terms energy: -141.205069 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -37.607 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -559.731397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148129 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.727 local terms energy: -153.874953 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -556.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849171 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -150.780 Base-Backbone interact. energy: 3.087 local terms energy: -150.310389 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -556.952803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422841 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -148.629 Base-Backbone interact. energy: 4.070 local terms energy: -139.781061 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -527.806985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.806985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.246218 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.488 local terms energy: -131.313854 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -525.080896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707048 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.592 local terms energy: -128.702516 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -509.293158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.293158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.332582 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.347 local terms energy: -138.663332 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -492.603593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.603593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.102113 (E_RNA) where: Base-Base interactions energy: -355.917 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.392 local terms energy: -138.793506 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -455.570443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.780512 (E_RNA) where: Base-Base interactions energy: -349.137 where: short stacking energy: -128.098 Base-Backbone interact. energy: -2.116 local terms energy: -111.527736 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.512713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664644 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.008 local terms energy: -166.964072 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.368 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -570.369539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974617 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.081 local terms energy: -148.777434 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -567.577488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759375 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -151.499 Base-Backbone interact. energy: 0.793 local terms energy: -139.783846 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -39.330 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -569.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567657 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.031 local terms energy: -147.914263 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -550.165143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812351 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -148.189 Base-Backbone interact. energy: 4.490 local terms energy: -146.969701 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -534.903491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.787238 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -142.964 Base-Backbone interact. energy: -1.035 local terms energy: -144.566440 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -528.601824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.973381 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -141.490 Base-Backbone interact. energy: 1.777 local terms energy: -132.478068 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -522.784840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.860372 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.211 local terms energy: -131.490845 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -490.712253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592715 (E_RNA) where: Base-Base interactions energy: -356.574 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.226 local terms energy: -135.792396 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -461.403571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.403571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.097525 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -130.672 Base-Backbone interact. energy: 0.532 local terms energy: -125.045493 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -611.262707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.342725 (E_RNA) where: Base-Base interactions energy: -451.417 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.631 local terms energy: -159.293853 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.571 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -566.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005300 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -158.156 Base-Backbone interact. energy: -1.082 local terms energy: -143.720208 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -565.799177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883952 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.402 local terms energy: -148.884176 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -566.081167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817261 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.002 local terms energy: -147.164528 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -40.378 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -559.170407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526092 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.574 local terms energy: -141.986857 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -541.269006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.269006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979375 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.858 local terms energy: -146.147128 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -521.289510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.289510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669362 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.388 local terms energy: -141.090781 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -512.297719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.787469 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -137.041 Base-Backbone interact. energy: 1.382 local terms energy: -135.049411 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 4.490 (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: 355 Temperature: 1.300000 Total energy: -469.772261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.772261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.958152 (E_RNA) where: Base-Base interactions energy: -365.065 where: short stacking energy: -136.442 Base-Backbone interact. energy: 0.868 local terms energy: -108.761391 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -458.933998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.933998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.862140 (E_RNA) where: Base-Base interactions energy: -342.537 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.201 local terms energy: -124.124224 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.760425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.760425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.119090 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.281 local terms energy: -166.599592 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.279 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -564.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447996 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -154.234 Base-Backbone interact. energy: 0.961 local terms energy: -140.105307 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -562.788660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777413 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -144.348 Base-Backbone interact. energy: -1.172 local terms energy: -154.219458 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -552.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679841 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -154.405 Base-Backbone interact. energy: 3.248 local terms energy: -145.217476 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -547.402671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994345 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.681 local terms energy: -140.105782 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -545.254190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558780 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -153.466 Base-Backbone interact. energy: 1.318 local terms energy: -140.425597 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -521.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369696 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -142.007 Base-Backbone interact. energy: -2.373 local terms energy: -122.408043 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -501.183629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.839859 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.507 local terms energy: -131.541194 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 3.656 (S_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: -450.631212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735245 (E_RNA) where: Base-Base interactions energy: -349.831 where: short stacking energy: -141.036 Base-Backbone interact. energy: 0.532 local terms energy: -113.436648 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -465.640707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.640707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496306 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.395 local terms energy: -114.670921 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -609.082857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181475 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.045 local terms energy: -173.424692 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -582.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861564 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -160.744 Base-Backbone interact. energy: 0.280 local terms energy: -157.856287 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -40.480 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -570.291834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795575 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.871 local terms energy: -152.129805 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -558.980078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444728 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -153.187 Base-Backbone interact. energy: 1.487 local terms energy: -136.972010 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -537.389077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.149257 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -149.847 Base-Backbone interact. energy: 3.796 local terms energy: -134.217039 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -546.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.573863 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -154.191 Base-Backbone interact. energy: 0.427 local terms energy: -136.721574 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -525.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411862 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -148.058 Base-Backbone interact. energy: 1.023 local terms energy: -136.444435 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -504.403022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835520 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -138.233 Base-Backbone interact. energy: 1.240 local terms energy: -135.778579 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -463.611938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.611938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.746129 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -130.360 Base-Backbone interact. energy: -1.535 local terms energy: -122.856392 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -477.534056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.534056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474829 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.270 local terms energy: -133.024813 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -577.250663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439305 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.634 local terms energy: -149.430162 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.551352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893290 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.005 local terms energy: -166.640451 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -568.148969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588234 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.527 local terms energy: -157.090765 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -546.751193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105613 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.769 local terms energy: -131.754956 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -539.521507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825051 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.040 local terms energy: -140.093859 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -554.540776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188229 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -148.969 Base-Backbone interact. energy: 0.059 local terms energy: -145.357998 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -527.429683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.429683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160445 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -142.052 Base-Backbone interact. energy: -1.610 local terms energy: -140.023473 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.840 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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -533.302764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750705 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.814 local terms energy: -133.328973 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -42.336 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -503.979466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.998671 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -137.311 Base-Backbone interact. energy: 3.447 local terms energy: -128.247504 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -467.312756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.312756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.562975 (E_RNA) where: Base-Base interactions energy: -345.936 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.609 local terms energy: -124.018203 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 3.250 (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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -586.209638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529148 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.657 local terms energy: -156.005937 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.837009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119881 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.003 local terms energy: -164.968678 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.169 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -572.685798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105040 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -157.145 Base-Backbone interact. energy: 2.497 local terms energy: -157.648476 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.419 (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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -560.832729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357194 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -153.266 Base-Backbone interact. energy: 3.097 local terms energy: -148.436995 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -549.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.549381 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -149.883 Base-Backbone interact. energy: 2.959 local terms energy: -142.110539 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -549.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.323713 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -148.118 Base-Backbone interact. energy: 0.540 local terms energy: -138.610516 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -535.727087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.727087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785432 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.507 local terms energy: -133.129152 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -523.342400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.342400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969016 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -144.096 Base-Backbone interact. energy: 5.460 local terms energy: -142.056746 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -487.174257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.174257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261768 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -140.747 Base-Backbone interact. energy: 3.597 local terms energy: -124.326079 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -33.288 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: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -453.607066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.607066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626126 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.002 local terms energy: -120.946010 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -582.415407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562700 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -158.241 Base-Backbone interact. energy: 1.823 local terms energy: -155.169021 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.216930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616304 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.001 local terms energy: -157.933165 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -568.729863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.352615 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -155.891 Base-Backbone interact. energy: 3.771 local terms energy: -156.019739 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -549.457430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699824 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.688 local terms energy: -152.601337 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -554.762152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.762152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285583 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.214 local terms energy: -138.923338 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -526.629528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.629528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.936080 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -150.946 Base-Backbone interact. energy: -1.757 local terms energy: -138.254831 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -527.900671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655963 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -142.412 Base-Backbone interact. energy: 0.743 local terms energy: -137.554926 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -526.104095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.104095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.990428 (E_RNA) where: Base-Base interactions energy: -385.088 where: short stacking energy: -134.598 Base-Backbone interact. energy: 0.213 local terms energy: -142.116015 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -38.317 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -478.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706751 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.414 local terms energy: -136.324681 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.110 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -469.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515743 (E_RNA) where: Base-Base interactions energy: -349.149 where: short stacking energy: -125.064 Base-Backbone interact. energy: 2.621 local terms energy: -126.987150 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -583.572126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845078 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -158.550 Base-Backbone interact. energy: -2.122 local terms energy: -150.171677 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -42.620 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: 361 Temperature: 0.950000 Total energy: -608.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497581 (E_RNA) where: Base-Base interactions energy: -444.341 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.006 local terms energy: -164.150449 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.161 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: 361 Temperature: 1.000000 Total energy: -564.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109485 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.171 local terms energy: -153.232074 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -564.472183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760494 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -149.247 Base-Backbone interact. energy: 2.201 local terms energy: -149.820801 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -41.256 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -541.215961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.692110 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -151.171 Base-Backbone interact. energy: 0.090 local terms energy: -141.284507 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -540.675006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.675006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230168 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.634 local terms energy: -126.794102 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -527.234065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.467795 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.260 local terms energy: -131.419626 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -37.208 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: 361 Temperature: 1.250000 Total energy: -482.239089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.239089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.866356 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.007 local terms energy: -134.468488 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -502.417803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.008948 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -141.301 Base-Backbone interact. energy: 0.905 local terms energy: -118.639214 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 2.591 (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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -463.711469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.711469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.340515 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -124.152 Base-Backbone interact. energy: 0.607 local terms energy: -136.828660 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -34.501 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.631351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.052175 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -159.569882 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -581.422476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975131 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.418 local terms energy: -150.859749 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.119 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -564.117931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480142 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.327 local terms energy: -150.374712 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -558.540228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984865 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -151.227 Base-Backbone interact. energy: 0.367 local terms energy: -142.480039 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -538.917223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370007 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.478 local terms energy: -144.534587 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -540.216738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.557871 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.329 local terms energy: -145.043719 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -538.011883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445000 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.588 local terms energy: -134.355878 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -485.353367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.702560 (E_RNA) where: Base-Base interactions energy: -365.286 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.021 local terms energy: -124.395704 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -481.036825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.036825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998811 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -136.965 Base-Backbone interact. energy: -1.244 local terms energy: -120.544760 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -485.495049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125446 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.731 local terms energy: -131.338145 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -602.597754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.597754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760429 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.001 local terms energy: -156.613722 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.519 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -570.081579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.081579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553552 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -158.748 Base-Backbone interact. energy: 1.235 local terms energy: -153.970611 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -40.182 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -563.867335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361331 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -151.057 Base-Backbone interact. energy: 2.711 local terms energy: -159.156062 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -558.828108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231974 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -155.257 Base-Backbone interact. energy: 0.388 local terms energy: -139.209383 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -42.695 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -532.358950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684795 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -149.140 Base-Backbone interact. energy: 2.569 local terms energy: -128.990928 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -570.071855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.245969 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -157.948 Base-Backbone interact. energy: -2.544 local terms energy: -138.491704 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -526.847050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.847050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.752420 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -142.044 Base-Backbone interact. energy: 1.364 local terms energy: -135.807731 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -493.146517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.146517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531479 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.209 local terms energy: -126.744807 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -487.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362785 (E_RNA) where: Base-Base interactions energy: -365.015 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.133 local terms energy: -125.214795 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -500.092160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.092160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.122657 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -143.169 Base-Backbone interact. energy: -1.602 local terms energy: -138.298074 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 3.030 (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: 364 Temperature: 0.900000 Total energy: -609.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220614 (E_RNA) where: Base-Base interactions energy: -447.738 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.000 local terms energy: -161.482453 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.036 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: 364 Temperature: 0.950000 Total energy: -574.687716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.238640 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -160.304 Base-Backbone interact. energy: 0.443 local terms energy: -145.234371 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -574.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449601 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -155.672 Base-Backbone interact. energy: 0.214 local terms energy: -149.759742 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -41.397 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -561.456978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576760 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -150.730 Base-Backbone interact. energy: 0.050 local terms energy: -149.771792 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -554.731801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493074 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.040 local terms energy: -147.548702 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -537.430518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.058919 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.173 local terms energy: -139.002318 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -41.029 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -503.924988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.924988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.520296 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -138.123 Base-Backbone interact. energy: 0.679 local terms energy: -127.625948 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -37.471 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -527.329687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678034 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.580 local terms energy: -124.866653 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -524.074594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.074594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.761467 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -149.723 Base-Backbone interact. energy: 2.072 local terms energy: -135.509164 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -40.380 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -482.576115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536335 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -138.987 Base-Backbone interact. energy: 1.217 local terms energy: -115.995415 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.170 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646864 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.001 local terms energy: -159.468253 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.912 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -576.322443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.322443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461830 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -158.018 Base-Backbone interact. energy: 2.355 local terms energy: -151.315171 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -568.469606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720317 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.758 local terms energy: -143.950001 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -566.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129517 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.201 local terms energy: -151.488550 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -557.576378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457009 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.424 local terms energy: -162.979545 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -517.822030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.179673 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -133.626 Base-Backbone interact. energy: 1.372 local terms energy: -142.406631 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -524.554567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.554567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.331156 (E_RNA) where: Base-Base interactions energy: -383.188 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.678 local terms energy: -141.464243 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -517.797004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.307406 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -144.508 Base-Backbone interact. energy: 1.689 local terms energy: -133.380975 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -41.644 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -519.502710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.502710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951623 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -146.202 Base-Backbone interact. energy: -1.580 local terms energy: -135.161764 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -487.256283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.317807 (E_RNA) where: Base-Base interactions energy: -359.730 where: short stacking energy: -133.492 Base-Backbone interact. energy: 1.610 local terms energy: -132.197327 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -578.022727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190860 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -158.870 Base-Backbone interact. energy: 1.085 local terms energy: -146.950383 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -597.328316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413910 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.001 local terms energy: -156.385765 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.717 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: 366 Temperature: 1.000000 Total energy: -560.675723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.214246 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -153.636 Base-Backbone interact. energy: -1.307 local terms energy: -152.246460 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -552.999350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344280 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -150.116 Base-Backbone interact. energy: -1.229 local terms energy: -141.898309 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -40.850 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -507.965629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.965629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.030613 (E_RNA) where: Base-Base interactions energy: -380.574 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.166 local terms energy: -128.290753 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -531.078237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317019 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -146.065 Base-Backbone interact. energy: 4.282 local terms energy: -144.869618 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -534.423676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.423676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641505 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -143.461 Base-Backbone interact. energy: 0.383 local terms energy: -146.527250 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -524.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.424663 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.404 local terms energy: -131.299671 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -38.345 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -481.585952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.585952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.249827 (E_RNA) where: Base-Base interactions energy: -368.160 where: short stacking energy: -136.958 Base-Backbone interact. energy: 0.811 local terms energy: -115.900259 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.799 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -513.809962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.809962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.003966 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -141.852 Base-Backbone interact. energy: 1.650 local terms energy: -132.321371 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -582.090113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680363 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -159.127 Base-Backbone interact. energy: -1.053 local terms energy: -155.844884 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -608.312526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488166 (E_RNA) where: Base-Base interactions energy: -447.747 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.002 local terms energy: -160.738901 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -556.715069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004105 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.394 local terms energy: -144.388621 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -529.926234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.348964 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -142.013 Base-Backbone interact. energy: 0.661 local terms energy: -145.752198 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -38.942 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.573606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107795 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -151.837 Base-Backbone interact. energy: 0.595 local terms energy: -134.765082 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -549.536407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.014154 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -150.703 Base-Backbone interact. energy: -2.025 local terms energy: -146.520977 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -537.476281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.476281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692561 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.472 local terms energy: -139.645050 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -540.698053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369181 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.444 local terms energy: -152.802310 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -39.333 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -477.047005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.577491 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -128.725 Base-Backbone interact. energy: 4.748 local terms energy: -127.238762 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -506.077345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241004 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.729 local terms energy: -130.562922 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. 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: -606.434383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850093 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.003 local terms energy: -169.195318 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.950 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -582.143153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932664 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -162.486 Base-Backbone interact. energy: 0.022 local terms energy: -157.081942 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -556.993431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849281 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.434 local terms energy: -146.734794 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -559.449721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274739 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -148.550 Base-Backbone interact. energy: -1.020 local terms energy: -148.088128 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -538.174239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.174239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.065653 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -145.591 Base-Backbone interact. energy: -1.036 local terms energy: -138.046775 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -544.194798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.194798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.581962 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -152.926 Base-Backbone interact. energy: 0.077 local terms energy: -130.512546 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.105 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -521.780044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.780044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580071 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.985 local terms energy: -133.599268 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -513.440272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.440272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056761 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.823 local terms energy: -136.005795 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -517.012788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.491001 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -142.979 Base-Backbone interact. energy: 1.551 local terms energy: -124.123944 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -41.083 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -461.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.251558 (E_RNA) where: Base-Base interactions energy: -352.356 where: short stacking energy: -119.352 Base-Backbone interact. energy: 1.029 local terms energy: -111.925160 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -33.130 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -598.505750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807668 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.000 local terms energy: -167.308202 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -573.807506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030929 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.890 local terms energy: -159.701186 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -570.824880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598766 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -152.604 Base-Backbone interact. energy: 0.187 local terms energy: -153.058641 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.175 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -561.067730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619676 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.060 local terms energy: -148.480639 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -39.950 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -553.600180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044462 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.312 local terms energy: -150.421749 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -535.464086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142614 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -139.610 Base-Backbone interact. energy: 0.615 local terms energy: -143.205277 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -41.477 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -540.253815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347291 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -147.275 Base-Backbone interact. energy: 0.997 local terms energy: -132.609562 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -528.786913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918137 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -142.020 Base-Backbone interact. energy: 3.201 local terms energy: -146.734825 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -506.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816339 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -137.668 Base-Backbone interact. energy: 2.640 local terms energy: -130.617937 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -36.448 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: 369 Temperature: 1.350000 Total energy: -488.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836756 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.204 local terms energy: -112.694981 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -600.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576880 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.012 local terms energy: -169.021665 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.568 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -571.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553375 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -145.363 Base-Backbone interact. energy: -1.238 local terms energy: -159.366488 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -565.516373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634093 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -150.064 Base-Backbone interact. energy: -1.166 local terms energy: -146.209633 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -41.372 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -547.530456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.060030 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.149 local terms energy: -148.493120 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -39.039 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -552.546589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174983 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -150.711 Base-Backbone interact. energy: 2.111 local terms energy: -144.621342 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -528.473840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.473840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588940 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.375 local terms energy: -136.942730 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -535.474618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.241075 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -146.877 Base-Backbone interact. energy: -1.101 local terms energy: -147.727216 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -534.741354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.741354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.682229 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -141.623 Base-Backbone interact. energy: 0.554 local terms energy: -139.654655 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -521.354119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.815658 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -139.919 Base-Backbone interact. energy: 5.709 local terms energy: -144.254241 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -505.522610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.522610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473674 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.544 local terms energy: -137.993190 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -599.740779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.882466 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.163 local terms energy: -157.378699 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.610 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -563.550133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340880 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.535 local terms energy: -150.224558 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -43.033 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -562.449290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557858 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -156.724 Base-Backbone interact. energy: 1.507 local terms energy: -150.677907 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -558.609633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174873 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.506 local terms energy: -146.672328 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.808 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -528.934021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.934021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971071 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.306 local terms energy: -136.140395 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 4.037 (S_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: 371 Temperature: 1.150000 Total energy: -541.561025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.087086 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -149.339 Base-Backbone interact. energy: 1.932 local terms energy: -136.862023 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -40.829 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -535.497001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.734529 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.716 local terms energy: -137.747714 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -504.383085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577969 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.259 local terms energy: -125.115912 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -511.259096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.816836 (E_RNA) where: Base-Base interactions energy: -388.027 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.092 local terms energy: -123.697677 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.436 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -493.191197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.191197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.173249 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -135.537 Base-Backbone interact. energy: -1.352 local terms energy: -115.043414 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -579.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410658 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -154.665 Base-Backbone interact. energy: -2.504 local terms energy: -154.179470 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.685961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023213 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.002 local terms energy: -162.886857 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.620 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -564.185354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485022 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -154.611 Base-Backbone interact. energy: 0.255 local terms energy: -146.003948 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -563.562776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128412 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.220 local terms energy: -143.717772 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -38.067 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -543.041529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589007 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.119 local terms energy: -134.507870 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.222 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -528.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387635 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.421 local terms energy: -137.965954 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -509.016516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.016516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.723879 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -132.709 Base-Backbone interact. energy: 0.379 local terms energy: -131.121607 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -518.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012741 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -143.408 Base-Backbone interact. energy: -1.066 local terms energy: -138.798194 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 4.663 (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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -490.319728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.319728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.672077 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.364 local terms energy: -119.976433 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -501.090331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.074731 (E_RNA) where: Base-Base interactions energy: -366.822 where: short stacking energy: -127.851 Base-Backbone interact. energy: -1.227 local terms energy: -140.025637 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 6.984 (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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -579.347748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312354 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -161.638 Base-Backbone interact. energy: 1.257 local terms energy: -148.377606 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -40.622 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -568.073977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.435286 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.696 local terms energy: -150.214474 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -42.073 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -584.723423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223149 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.005 local terms energy: -156.156847 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -46.348 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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -553.990132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176510 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -156.041 Base-Backbone interact. energy: 0.294 local terms energy: -145.717303 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -552.335194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175838 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -150.970 Base-Backbone interact. energy: 4.060 local terms energy: -144.674877 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -532.573221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.573221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.433219 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -147.035 Base-Backbone interact. energy: 0.137 local terms energy: -132.631391 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -507.256322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.256322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.297999 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.461 local terms energy: -125.988402 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -510.399067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.399067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317637 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.569 local terms energy: -136.052437 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -38.452 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -500.814971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.724556 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.560 local terms energy: -125.016624 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -500.804978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.804978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.864631 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.362 local terms energy: -119.540092 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -577.928769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643414 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -158.756 Base-Backbone interact. energy: 3.688 local terms energy: -150.598262 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -39.217 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -572.652279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521394 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.932 local terms energy: -152.494173 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -592.492700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860819 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.048 local terms energy: -159.736744 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.965 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -547.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274845 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.890 local terms energy: -136.372177 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -40.328 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -539.571714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295305 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -141.607 Base-Backbone interact. energy: 0.540 local terms energy: -149.336050 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -42.400 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -547.834466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.834466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415784 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -146.573 Base-Backbone interact. energy: 1.913 local terms energy: -145.905507 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.638 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -509.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320574 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -136.478 Base-Backbone interact. energy: 1.704 local terms energy: -131.432964 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -505.423824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907846 (E_RNA) where: Base-Base interactions energy: -381.802 where: short stacking energy: -139.577 Base-Backbone interact. energy: 1.510 local terms energy: -126.616181 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.303 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: 374 Temperature: 1.300000 Total energy: -505.754734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.754734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.857106 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.213 local terms energy: -120.229896 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 3.102 (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: 374 Temperature: 1.350000 Total energy: -502.659861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.659861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965566 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -138.741 Base-Backbone interact. energy: 2.027 local terms energy: -133.255922 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -577.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565990 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -149.723 Base-Backbone interact. energy: -1.061 local terms energy: -155.775752 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -589.113257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405020 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.002 local terms energy: -167.105731 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -571.132311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848017 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -152.228 Base-Backbone interact. energy: 4.164 local terms energy: -153.940550 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -556.788766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600901 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.554 local terms energy: -149.253847 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -533.558347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562641 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -149.116 Base-Backbone interact. energy: 0.521 local terms energy: -130.897103 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -543.180986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689612 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.328 local terms energy: -143.599182 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -497.546390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.546390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.325610 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -136.350 Base-Backbone interact. energy: 2.405 local terms energy: -127.679500 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -503.758764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.557734 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.733 local terms energy: -137.562520 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -497.606261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.606261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900472 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -133.918 Base-Backbone interact. energy: -1.037 local terms energy: -135.383455 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -516.554292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106605 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.009 local terms energy: -129.384597 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -37.573 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: 376 Temperature: 0.900000 Total energy: -599.680766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799531 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.712692 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -576.586516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703853 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -152.193 Base-Backbone interact. energy: 0.491 local terms energy: -149.649549 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -557.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595014 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -147.657 Base-Backbone interact. energy: 0.434 local terms energy: -145.676973 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -553.558675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.558675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.382627 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -146.861 Base-Backbone interact. energy: 0.423 local terms energy: -151.522752 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -42.760 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -550.024405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522830 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -154.155 Base-Backbone interact. energy: 0.450 local terms energy: -140.513278 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -558.620982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870484 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -145.739 Base-Backbone interact. energy: 1.448 local terms energy: -146.899481 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -534.497310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.497310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476146 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.176 local terms energy: -134.868175 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -502.411059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.621683 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.052 local terms energy: -132.680594 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -506.118258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.635829 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.566 local terms energy: -125.656233 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -484.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.964242 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.210 local terms energy: -130.978506 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.677069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692771 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.060710 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -575.552841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944042 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.326 local terms energy: -150.278071 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -554.671786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836141 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -152.867 Base-Backbone interact. energy: 1.035 local terms energy: -142.063221 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -552.074875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579590 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -140.605 Base-Backbone interact. energy: 0.834 local terms energy: -149.269682 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -37.857 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -541.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257542 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -150.063 Base-Backbone interact. energy: 1.679 local terms energy: -142.804879 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 2.440 (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: 377 Temperature: 1.150000 Total energy: -540.361016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223038 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -145.548 Base-Backbone interact. energy: 0.390 local terms energy: -144.379396 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.027 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -529.857654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.857654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342608 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -143.212 Base-Backbone interact. energy: -0.377 local terms energy: -142.789463 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -511.588618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334436 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.312 local terms energy: -139.629823 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -495.887932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.887932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043962 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -137.599 Base-Backbone interact. energy: 1.292 local terms energy: -124.693077 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.488061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.369238 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -133.364 Base-Backbone interact. energy: 1.250 local terms energy: -135.897844 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -604.421978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661268 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -165.533 Base-Backbone interact. energy: 0.102 local terms energy: -165.991659 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -52.104 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -581.719489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144863 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -157.617 Base-Backbone interact. energy: -1.434 local terms energy: -151.529430 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -44.291 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -562.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.135543 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.260 local terms energy: -144.401840 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.635 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -561.845148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425842 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.853 local terms energy: -155.952780 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -555.362589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813447 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.576 local terms energy: -139.511515 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -34.928 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -533.399354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.399354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.808506 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -149.828 Base-Backbone interact. energy: 0.137 local terms energy: -131.225998 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -533.213276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244030 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.203 local terms energy: -140.184093 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -521.102963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.102963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186980 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.758 local terms energy: -128.313729 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -496.142333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.142333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049947 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.076 local terms energy: -123.950271 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -37.259 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -501.734767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.734767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323170 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.376 local terms energy: -138.961569 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -39.197 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931303 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.004 local terms energy: -164.142336 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -574.413113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589688 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.081 local terms energy: -152.234451 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -39.332 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -569.734875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367760 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -152.042 Base-Backbone interact. energy: 2.834 local terms energy: -149.697027 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -38.233 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -547.739390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.739390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.231498 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -142.212 Base-Backbone interact. energy: -1.206 local terms energy: -142.063299 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -41.088 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -550.139312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.451782 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -148.286 Base-Backbone interact. energy: 1.124 local terms energy: -138.364082 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -529.506321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225078 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -139.128 Base-Backbone interact. energy: 0.263 local terms energy: -146.570115 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -530.247002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.477176 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.144 local terms energy: -141.391170 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -518.483582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.483582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106233 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -143.141 Base-Backbone interact. energy: 0.192 local terms energy: -132.332536 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.523 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -517.533887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.533887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.835462 (E_RNA) where: Base-Base interactions energy: -370.191 where: short stacking energy: -137.334 Base-Backbone interact. energy: 0.231 local terms energy: -147.875173 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -38.833 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -490.151648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.151648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.228751 (E_RNA) where: Base-Base interactions energy: -359.248 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.042 local terms energy: -136.937931 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 6.077 (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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -602.468347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670316 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.018 local terms energy: -159.674191 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.294 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -571.780345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278874 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -156.765 Base-Backbone interact. energy: 0.249 local terms energy: -152.247319 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -565.756613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.616889 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -149.148 Base-Backbone interact. energy: 2.485 local terms energy: -147.959671 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -550.806287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914337 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -142.857 Base-Backbone interact. energy: -1.676 local terms energy: -150.782923 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -540.253688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.084305 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.073 local terms energy: -128.529641 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.416 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -546.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563426 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -147.756 Base-Backbone interact. energy: 0.572 local terms energy: -133.520042 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -39.274 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -521.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696181 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -144.973 Base-Backbone interact. energy: 2.345 local terms energy: -134.763568 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -510.811342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.541037 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -144.031 Base-Backbone interact. energy: 0.593 local terms energy: -132.834361 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -491.279840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.016939 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.731 local terms energy: -127.033127 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -34.978 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -495.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.611986 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.692 local terms energy: -122.732057 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.432267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565124 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.001 local terms energy: -157.174990 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -568.343502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859649 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -157.434 Base-Backbone interact. energy: 0.237 local terms energy: -143.117403 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -564.825737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573272 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -151.400 Base-Backbone interact. energy: -1.261 local terms energy: -150.948757 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -40.523 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -564.633767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887382 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -152.906 Base-Backbone interact. energy: 1.664 local terms energy: -149.159050 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -40.398 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -548.464179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860069 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -152.170 Base-Backbone interact. energy: 2.301 local terms energy: -146.073888 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -39.509 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -524.753648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.753648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501244 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.753 local terms energy: -144.202392 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -528.971964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178069 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.842 local terms energy: -133.769838 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -503.705222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.583918 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -143.173 Base-Backbone interact. energy: 4.570 local terms energy: -124.789163 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -478.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.470856 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -137.416 Base-Backbone interact. energy: 5.135 local terms energy: -118.631214 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -484.581737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.715729 (E_RNA) where: Base-Base interactions energy: -364.392 where: short stacking energy: -129.272 Base-Backbone interact. energy: 2.564 local terms energy: -125.175325 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -594.246672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399571 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -157.437315 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -571.905521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235177 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.493 local terms energy: -145.789588 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -38.963 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -567.712973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117597 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -158.950 Base-Backbone interact. energy: 0.870 local terms energy: -154.126022 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.965 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -550.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474867 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -154.247 Base-Backbone interact. energy: 0.683 local terms energy: -141.783501 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -544.173995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759714 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -134.971 Base-Backbone interact. energy: 3.349 local terms energy: -148.947969 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -37.475 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -555.902812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278476 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.039 local terms energy: -143.896367 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -39.052 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -504.359608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.394565 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.546 local terms energy: -134.877862 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.028 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -522.683660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652480 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -143.096 Base-Backbone interact. energy: 0.775 local terms energy: -131.291945 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -507.991877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.991877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.216268 (E_RNA) where: Base-Base interactions energy: -376.230 where: short stacking energy: -138.173 Base-Backbone interact. energy: 1.059 local terms energy: -135.046182 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 2.224 (S_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: 382 Temperature: 1.350000 Total energy: -485.404903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.404903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170557 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -126.772 Base-Backbone interact. energy: 0.690 local terms energy: -125.331862 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -598.404796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.404796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.560378 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.005 local terms energy: -155.951521 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -590.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055274 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -163.001 Base-Backbone interact. energy: 1.155 local terms energy: -157.215860 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -566.455738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521596 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -153.088 Base-Backbone interact. energy: 4.483 local terms energy: -152.675287 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -554.245649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.209910 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -153.075 Base-Backbone interact. energy: -1.041 local terms energy: -140.474961 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -552.760914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829857 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.508 local terms energy: -137.131072 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -43.863 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -540.440452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250755 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -148.818 Base-Backbone interact. energy: 0.222 local terms energy: -140.810800 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -533.327783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.327783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477071 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -149.014 Base-Backbone interact. energy: 0.044 local terms energy: -130.218438 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -524.364700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.023890 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -149.228 Base-Backbone interact. energy: -1.728 local terms energy: -134.520051 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -505.347061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.906771 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -141.152 Base-Backbone interact. energy: 0.972 local terms energy: -117.123076 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 3.560 (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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -482.511033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.511033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.226666 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -124.597 Base-Backbone interact. energy: -1.028 local terms energy: -120.063873 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -585.612886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.612886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854159 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -161.147 Base-Backbone interact. energy: -1.931 local terms energy: -152.330509 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -602.223457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542687 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.005 local terms energy: -170.214624 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.130 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -564.126120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294275 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.371 local terms energy: -154.025903 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -554.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215077 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.084 local terms energy: -145.207343 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -546.342711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692880 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.956 local terms energy: -140.679049 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -543.718002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884340 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.249 local terms energy: -140.098732 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.984 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -537.029738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.826520 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.669 local terms energy: -138.956710 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -515.994709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582513 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.203 local terms energy: -119.520080 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -516.733068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.733068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.572256 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -143.093 Base-Backbone interact. energy: -1.303 local terms energy: -123.351054 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -499.658673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.003536 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -140.686 Base-Backbone interact. energy: 1.925 local terms energy: -120.417748 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -589.537296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796149 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.852 local terms energy: -157.580600 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -601.557587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707805 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.016 local terms energy: -170.897650 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.209 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -558.322854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443913 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -155.216 Base-Backbone interact. energy: 0.344 local terms energy: -149.037226 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -546.796913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.177578 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.299 local terms energy: -144.375283 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.624 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -546.666855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817532 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.368 local terms energy: -142.394364 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -530.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731300 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.764 local terms energy: -142.949053 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -541.208489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.595112 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.281 local terms energy: -134.717732 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -527.723251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.723251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.325972 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -138.625 Base-Backbone interact. energy: -1.155 local terms energy: -143.847451 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -510.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415290 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.867 local terms energy: -119.839306 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -469.566751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.595424 (E_RNA) where: Base-Base interactions energy: -352.686 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.473 local terms energy: -121.435675 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 5.029 (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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -612.980567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175714 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.003 local terms energy: -170.955034 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -53.571 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -576.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311256 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.944 local terms energy: -153.661175 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -561.730913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801060 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -148.331 Base-Backbone interact. energy: -1.119 local terms energy: -154.071166 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 1.070 (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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -555.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392129 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -148.727 Base-Backbone interact. energy: 1.531 local terms energy: -150.268250 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -535.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.449055 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.355 local terms energy: -133.630985 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.109 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -534.550560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834970 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -144.441 Base-Backbone interact. energy: -1.153 local terms energy: -136.616240 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -530.096810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688073 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -144.302 Base-Backbone interact. energy: 1.855 local terms energy: -129.320490 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -535.806145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.806145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420099 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -150.861 Base-Backbone interact. energy: 1.594 local terms energy: -133.026253 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -40.471 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -495.032537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.032537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.412865 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.779 local terms energy: -125.157643 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.380 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -497.781068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.781068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.286807 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -133.438 Base-Backbone interact. energy: 3.851 local terms energy: -128.624422 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.805470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377216 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.004 local terms energy: -168.979873 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -569.644454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.644454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143662 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -151.865 Base-Backbone interact. energy: 0.886 local terms energy: -157.364127 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -567.524435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.930626 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -144.486 Base-Backbone interact. energy: -1.905 local terms energy: -147.847479 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -560.357320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897135 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -149.016 Base-Backbone interact. energy: 1.164 local terms energy: -141.804894 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -41.247 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: 387 Temperature: 1.100000 Total energy: -552.632962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526608 (E_RNA) where: Base-Base interactions energy: -408.589 where: short stacking energy: -154.254 Base-Backbone interact. energy: -2.800 local terms energy: -142.138006 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -527.725949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.725949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192264 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -147.929 Base-Backbone interact. energy: 0.649 local terms energy: -130.988648 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -547.752703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038831 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.307 local terms energy: -145.796698 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -481.883145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.493646 (E_RNA) where: Base-Base interactions energy: -363.435 where: short stacking energy: -126.646 Base-Backbone interact. energy: 0.821 local terms energy: -120.878866 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -512.816159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.816159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.187591 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -139.208 Base-Backbone interact. energy: 2.400 local terms energy: -133.771034 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -39.098 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -489.009093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920535 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.032 local terms energy: -113.858433 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -580.481235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.481235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847065 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -153.732 Base-Backbone interact. energy: 0.140 local terms energy: -156.489954 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -42.171 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -606.743342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263912 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.046 local terms energy: -164.701959 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.401 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -555.717580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.717580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907563 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -147.684 Base-Backbone interact. energy: -1.438 local terms energy: -133.610083 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -557.039317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661764 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -151.923 Base-Backbone interact. energy: -1.189 local terms energy: -144.769688 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -547.535890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225618 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -151.510 Base-Backbone interact. energy: -1.628 local terms energy: -137.502003 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -541.666434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113408 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.832 local terms energy: -140.746066 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -530.976110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527118 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.414 local terms energy: -138.546364 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.707 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -510.829798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074509 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -144.013 Base-Backbone interact. energy: -1.831 local terms energy: -129.837217 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -513.214622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986781 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.581 local terms energy: -135.062758 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -36.449 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -502.189419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206143 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -141.164 Base-Backbone interact. energy: 2.918 local terms energy: -126.210866 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -578.929133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155529 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.565 local terms energy: -154.592428 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -40.889 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.358886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731538 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.008 local terms energy: -166.978332 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -550.670031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308571 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.042 local terms energy: -135.219476 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -552.991986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470702 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -151.617 Base-Backbone interact. energy: 2.686 local terms energy: -149.423382 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -543.305018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872886 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -145.645 Base-Backbone interact. energy: 2.081 local terms energy: -137.258355 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.341 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -543.134289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317859 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.385 local terms energy: -143.274870 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -536.731498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.731498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007506 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.483 local terms energy: -137.570607 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -516.056068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785618 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.050 local terms energy: -132.041433 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -489.744297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.744297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924238 (E_RNA) where: Base-Base interactions energy: -378.868 where: short stacking energy: -138.897 Base-Backbone interact. energy: -1.340 local terms energy: -111.716583 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.625 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -519.671440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.317117 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.747 local terms energy: -132.718434 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.386 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.494157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.674970 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.000 local terms energy: -171.016086 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.502 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: 390 Temperature: 0.950000 Total energy: -571.650727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.650727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106394 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.481 local terms energy: -148.854057 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -41.602 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -568.026964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760123 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -151.571 Base-Backbone interact. energy: -1.363 local terms energy: -149.728316 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -551.751861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617554 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -153.100 Base-Backbone interact. energy: -1.208 local terms energy: -141.181176 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -39.448 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -555.945741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257738 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -148.374 Base-Backbone interact. energy: 0.320 local terms energy: -144.637609 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -547.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.990644 (E_RNA) where: Base-Base interactions energy: -408.681 where: short stacking energy: -146.273 Base-Backbone interact. energy: 0.018 local terms energy: -139.328130 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -528.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.462932 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -149.672 Base-Backbone interact. energy: 4.807 local terms energy: -128.013628 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -519.440863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226921 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.487 local terms energy: -122.550631 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.786 (S_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: 390 Temperature: 1.300000 Total energy: -502.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889043 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.713 local terms energy: -133.354043 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -499.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439496 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -136.793 Base-Backbone interact. energy: 0.830 local terms energy: -122.614246 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.095 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -610.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188570 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -164.022246 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -563.823093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.823093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330122 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -149.083 Base-Backbone interact. energy: -1.238 local terms energy: -144.722624 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.523 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -569.081173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879276 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -151.734 Base-Backbone interact. energy: -1.184 local terms energy: -149.933340 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -561.399018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080500 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.866 local terms energy: -147.754004 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.198 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -553.229151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794049 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.289 local terms energy: -153.581284 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -44.140 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -539.453766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682725 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -144.206 Base-Backbone interact. energy: 3.890 local terms energy: -145.539836 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -535.425562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995179 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -142.935 Base-Backbone interact. energy: 2.239 local terms energy: -140.465657 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -501.264340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.485069 (E_RNA) where: Base-Base interactions energy: -364.379 where: short stacking energy: -130.961 Base-Backbone interact. energy: -1.277 local terms energy: -139.829734 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 4.221 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -504.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.795306 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.672 local terms energy: -135.162327 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.482 (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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -495.644912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.644912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297356 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -140.872 Base-Backbone interact. energy: 3.593 local terms energy: -119.000045 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -39.991 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: 392 Temperature: 0.900000 Total energy: -611.307723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.369341 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -176.814061 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -576.629383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461648 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -157.029 Base-Backbone interact. energy: -1.081 local terms energy: -154.063228 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -577.382006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679505 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -156.307 Base-Backbone interact. energy: 0.914 local terms energy: -150.898090 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -566.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696297 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.099 local terms energy: -149.867349 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -40.950 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -554.832953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.832953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493376 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -153.389 Base-Backbone interact. energy: 1.477 local terms energy: -146.660127 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.199 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -541.761287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782709 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.499 local terms energy: -134.927130 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -40.693 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -511.074065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523827 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.821 local terms energy: -135.590431 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -544.448482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.448482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.960196 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.847 local terms energy: -133.383802 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -507.212956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.212956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964192 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -140.800 Base-Backbone interact. energy: -1.400 local terms energy: -121.227574 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -498.435751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.435751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738690 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.963 local terms energy: -119.161586 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.086105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412917 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.158 local terms energy: -167.203012 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -560.354376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862820 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -153.129 Base-Backbone interact. energy: 0.198 local terms energy: -147.017330 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.508 (S_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: 393 Temperature: 1.000000 Total energy: -562.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361240 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -157.161 Base-Backbone interact. energy: 0.728 local terms energy: -143.076601 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -40.348 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -567.018047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550226 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -153.942 Base-Backbone interact. energy: -1.936 local terms energy: -138.469545 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -40.390 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -547.388709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.388709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739989 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -148.676 Base-Backbone interact. energy: -1.237 local terms energy: -139.546651 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -551.163806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.163806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208182 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.359 local terms energy: -152.887804 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 1.044 (S_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: 393 Temperature: 1.200000 Total energy: -520.857909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.857909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951066 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -138.073 Base-Backbone interact. energy: 1.242 local terms energy: -141.110325 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -539.015460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951252 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -139.948 Base-Backbone interact. energy: -1.528 local terms energy: -145.339026 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -40.104 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -527.545109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157822 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.900 local terms energy: -132.107840 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.613 (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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -475.874689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.874689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.433816 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -127.552 Base-Backbone interact. energy: 2.228 local terms energy: -121.412165 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -602.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349939 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.574 local terms energy: -161.624552 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.962 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -570.884467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400017 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.381 local terms energy: -153.492286 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -569.870887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.322802 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -151.468 Base-Backbone interact. energy: 1.031 local terms energy: -154.757035 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -550.720658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.713540 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.682 local terms energy: -142.473529 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -545.959509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343597 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -149.615 Base-Backbone interact. energy: 4.210 local terms energy: -138.953949 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.384 (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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -531.323961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282606 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.464 local terms energy: -125.225914 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -515.138086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838916 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.770 local terms energy: -133.810416 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -531.694744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.694744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.081917 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -144.330 Base-Backbone interact. energy: 2.549 local terms energy: -145.855824 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -523.075975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.726401 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -142.353 Base-Backbone interact. energy: 1.311 local terms energy: -131.973596 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -490.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695839 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -138.922 Base-Backbone interact. energy: -1.839 local terms energy: -123.636730 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.982577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.982577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211741 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.030 local terms energy: -164.792560 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -49.121 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: 395 Temperature: 0.950000 Total energy: -584.811100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954110 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.330 local terms energy: -154.902742 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -560.614153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636157 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.456 local terms energy: -155.793603 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -561.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.789224 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.630 local terms energy: -147.073059 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -549.977684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363572 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -144.681 Base-Backbone interact. energy: 1.215 local terms energy: -147.228565 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 1.386 (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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -531.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488814 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -144.083 Base-Backbone interact. energy: 0.767 local terms energy: -138.652720 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -535.047059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.774622 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -145.581 Base-Backbone interact. energy: 3.325 local terms energy: -134.527681 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -524.761082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675179 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.309 local terms energy: -130.823340 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -36.748 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -505.544710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942643 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.681 local terms energy: -136.767020 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -486.348565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.250000 (E_RNA) where: Base-Base interactions energy: -359.666 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.765 local terms energy: -129.818911 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 3.901 (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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.477138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747578 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.020 local terms energy: -162.581494 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.954 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -580.625843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399895 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -157.310 Base-Backbone interact. energy: 0.341 local terms energy: -156.049616 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -566.666796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.253304 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -158.455 Base-Backbone interact. energy: 0.867 local terms energy: -151.507021 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -550.484447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272887 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.624 local terms energy: -139.483002 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -39.715 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -532.207892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.207892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633729 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.384 local terms energy: -139.588431 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -532.660868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481495 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -145.784 Base-Backbone interact. energy: -1.467 local terms energy: -141.034531 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -37.394 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -532.328932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.412426 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.469 local terms energy: -140.680385 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -41.607 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -527.001475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193299 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.419 local terms energy: -133.752107 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.006 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -511.885558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.885558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895396 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.562 local terms energy: -129.573452 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -500.411759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.411759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.434259 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -135.943 Base-Backbone interact. energy: 1.981 local terms energy: -126.463815 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -38.202 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -602.616572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.616572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666830 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -163.866 Base-Backbone interact. energy: 1.780 local terms energy: -168.595769 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -573.306785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986410 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -146.767 Base-Backbone interact. energy: -1.129 local terms energy: -159.293723 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -42.021 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -566.751766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.177389 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -159.612 Base-Backbone interact. energy: -2.094 local terms energy: -145.319920 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -541.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480764 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -141.146 Base-Backbone interact. energy: 2.637 local terms energy: -142.821422 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -546.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.596896 (E_RNA) where: Base-Base interactions energy: -406.042 where: short stacking energy: -146.025 Base-Backbone interact. energy: 0.455 local terms energy: -141.010686 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.888 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -534.261805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.261805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809774 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -147.536 Base-Backbone interact. energy: -1.029 local terms energy: -146.290884 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -530.371117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867668 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.407 local terms energy: -132.103017 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -38.819 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -523.186316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.993252 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -143.851 Base-Backbone interact. energy: 2.793 local terms energy: -145.293534 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -508.866965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.866965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738357 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -141.002 Base-Backbone interact. energy: 0.833 local terms energy: -137.940456 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 3.871 (S_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: -477.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920663 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -135.037 Base-Backbone interact. energy: 8.543 local terms energy: -118.062502 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -585.097095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177324 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -158.760 Base-Backbone interact. energy: 0.415 local terms energy: -156.668276 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251749 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.068 local terms energy: -165.667393 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -52.007 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -568.522157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049879 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.841 local terms energy: -139.663799 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -543.758651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.758651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961033 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.579 local terms energy: -142.005902 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -543.557983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086850 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -153.178 Base-Backbone interact. energy: 0.819 local terms energy: -136.851989 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -520.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.585059 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.456 local terms energy: -137.559261 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -537.433003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644905 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -146.213 Base-Backbone interact. energy: -1.043 local terms energy: -134.952832 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -519.141201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.141201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172719 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -149.487 Base-Backbone interact. energy: 0.758 local terms energy: -131.606119 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.223591 (E_RNA) where: Base-Base interactions energy: -369.039 where: short stacking energy: -134.630 Base-Backbone interact. energy: 0.071 local terms energy: -136.255037 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 5.545 (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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -483.280392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235539 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -129.655 Base-Backbone interact. energy: 4.124 local terms energy: -124.968922 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -35.222 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -580.556922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192068 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -155.517 Base-Backbone interact. energy: 1.426 local terms energy: -159.095253 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.735678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.099396 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.036 local terms energy: -160.522455 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -573.568257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166237 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.605 local terms energy: -145.869908 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -559.450999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589179 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.104 local terms energy: -146.197431 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -548.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.552505 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.832 local terms energy: -136.110080 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -537.118372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.269953 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -151.582 Base-Backbone interact. energy: 0.460 local terms energy: -131.907553 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -38.576 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -526.548244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.548588 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.607 local terms energy: -138.243613 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -521.645725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.645725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.717049 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -144.738 Base-Backbone interact. energy: 1.294 local terms energy: -132.423494 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -474.168474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808075 (E_RNA) where: Base-Base interactions energy: -357.345 where: short stacking energy: -127.878 Base-Backbone interact. energy: 0.569 local terms energy: -119.031909 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -466.546199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.591389 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -133.840 Base-Backbone interact. energy: 1.368 local terms energy: -107.333137 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -600.373711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728183 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.002 local terms energy: -173.557635 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -570.324728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760848 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.889 local terms energy: -149.153435 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -563.442918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475147 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.503 local terms energy: -140.938638 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -555.954549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322858 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -146.061 Base-Backbone interact. energy: -1.002 local terms energy: -152.827102 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -546.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933851 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -145.502 Base-Backbone interact. energy: 4.195 local terms energy: -150.499527 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -533.872005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.168540 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -142.167 Base-Backbone interact. energy: 0.684 local terms energy: -131.055480 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -542.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443056 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -144.973 Base-Backbone interact. energy: -1.507 local terms energy: -145.664518 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -535.247065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.247065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594743 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.875 local terms energy: -135.789819 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -490.546838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.546838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875198 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -133.056 Base-Backbone interact. energy: 0.941 local terms energy: -124.673538 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -481.863868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.403766 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -128.819 Base-Backbone interact. energy: 0.304 local terms energy: -123.240096 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -605.597208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799898 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -160.424267 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.882 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -573.496900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958109 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -157.502 Base-Backbone interact. energy: -1.629 local terms energy: -152.843278 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -567.124067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304639 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -151.651 Base-Backbone interact. energy: 0.986 local terms energy: -147.801757 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -565.055769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749161 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -149.918 Base-Backbone interact. energy: 1.612 local terms energy: -150.560116 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -41.834 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: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -551.551554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217281 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -150.913 Base-Backbone interact. energy: 0.621 local terms energy: -143.927590 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -547.967899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595541 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.418 local terms energy: -148.682503 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -40.882 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -531.906393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655734 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -147.209 Base-Backbone interact. energy: 2.599 local terms energy: -137.045324 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.376493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.376493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679294 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.788 local terms energy: -136.206871 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -486.846612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.307242 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -135.179 Base-Backbone interact. energy: 0.015 local terms energy: -132.060513 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 6.461 (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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -496.779036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.779036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013098 (E_RNA) where: Base-Base interactions energy: -372.990 where: short stacking energy: -140.807 Base-Backbone interact. energy: -1.774 local terms energy: -127.248761 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.483260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672862 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.638457 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -51.115 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -581.206057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550570 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.868 local terms energy: -154.497815 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -566.093611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448119 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -156.218 Base-Backbone interact. energy: 1.561 local terms energy: -150.386815 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -42.132 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -569.760838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442826 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.411 local terms energy: -144.315314 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -550.581672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355694 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -147.156 Base-Backbone interact. energy: 0.577 local terms energy: -146.479034 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -38.755 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -527.738613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.738613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.523360 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.881 local terms energy: -130.096588 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -541.902883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021937 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.560 local terms energy: -142.147226 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -41.302 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -527.078526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.802477 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.386 local terms energy: -131.434722 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -507.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.291827 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -138.541 Base-Backbone interact. energy: 1.781 local terms energy: -128.071887 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 2.528 (S_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: 402 Temperature: 1.350000 Total energy: -482.812222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770196 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -131.283 Base-Backbone interact. energy: 2.016 local terms energy: -119.382737 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.686543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850339 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.588 local terms energy: -164.076412 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -567.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970083 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -146.738 Base-Backbone interact. energy: -2.028 local terms energy: -161.536935 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.166 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -576.094161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607901 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.685 local terms energy: -150.592613 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -556.656344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581999 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -149.036 Base-Backbone interact. energy: 0.301 local terms energy: -148.081891 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -560.781522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125150 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -150.126 Base-Backbone interact. energy: -1.472 local terms energy: -146.881741 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -528.673062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.316697 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -149.392 Base-Backbone interact. energy: -1.711 local terms energy: -134.133895 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -532.118236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295708 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.732 local terms energy: -139.639546 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.573 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -517.305101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.305101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.565641 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.077 local terms energy: -133.897152 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -514.897377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.897377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.491858 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -144.715 Base-Backbone interact. energy: -0.255 local terms energy: -129.536322 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -504.412361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324166 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.141 local terms energy: -131.223394 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.302427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345971 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.000 local terms energy: -162.855145 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -579.168481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366090 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -149.307 Base-Backbone interact. energy: 1.347 local terms energy: -161.273211 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -564.963287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529399 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -151.251 Base-Backbone interact. energy: -2.621 local terms energy: -145.126190 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -571.598598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931177 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.801 local terms energy: -147.731559 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -44.056 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: 404 Temperature: 1.100000 Total energy: -546.937356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028139 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -146.812 Base-Backbone interact. energy: 2.346 local terms energy: -145.867124 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -535.595398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.595398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743202 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -145.799 Base-Backbone interact. energy: 0.156 local terms energy: -139.914241 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -523.851201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.120464 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.315 local terms energy: -118.348993 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -543.631610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997353 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -153.106 Base-Backbone interact. energy: 0.688 local terms energy: -135.406164 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.660 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -501.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782293 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.323 local terms energy: -117.432825 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -33.156 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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -499.368679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.368679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.795686 (E_RNA) where: Base-Base interactions energy: -371.021 where: short stacking energy: -129.510 Base-Backbone interact. energy: 1.281 local terms energy: -130.055465 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -35.731 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -600.519712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914693 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.004 local terms energy: -165.324739 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -571.794303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021748 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -147.256 Base-Backbone interact. energy: 0.777 local terms energy: -153.203356 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -567.872385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504744 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -154.428 Base-Backbone interact. energy: 0.353 local terms energy: -147.064058 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -555.880444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242365 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -143.825 Base-Backbone interact. energy: -1.005 local terms energy: -147.520663 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -552.332135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238157 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -145.686 Base-Backbone interact. energy: -2.309 local terms energy: -138.604503 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -40.444 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -528.720543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625075 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -149.403 Base-Backbone interact. energy: 1.055 local terms energy: -136.449573 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -545.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.074403 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.212 local terms energy: -147.414825 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -523.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.762262 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.312 local terms energy: -132.933588 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -39.201 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -472.364985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.364985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802474 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.082 local terms energy: -118.443728 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -40.306 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -515.844039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.844039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199497 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -137.630 Base-Backbone interact. energy: 2.057 local terms energy: -126.468781 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -40.081 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.964666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024612 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.038129 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -571.868041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112538 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -153.203 Base-Backbone interact. energy: -1.413 local terms energy: -145.130652 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -563.866612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776418 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -154.157 Base-Backbone interact. energy: 1.448 local terms energy: -151.057625 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -42.416 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -568.970431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568605 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.246 local terms energy: -156.800704 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -533.725913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.725913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685091 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -141.568 Base-Backbone interact. energy: 4.478 local terms energy: -136.725691 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -539.715489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.715489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.322682 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.110 local terms energy: -136.379974 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -527.576088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.434357 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.804 local terms energy: -131.278185 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -515.237733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629814 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -138.787 Base-Backbone interact. energy: -2.617 local terms energy: -122.248910 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.396 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -510.385522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.394030 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -147.527 Base-Backbone interact. energy: 0.162 local terms energy: -120.585811 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -37.651 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -458.830017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160450 (E_RNA) where: Base-Base interactions energy: -344.613 where: short stacking energy: -123.851 Base-Backbone interact. energy: 5.455 local terms energy: -125.002143 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.781750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886288 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.043 local terms energy: -163.361887 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -566.863237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529194 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -150.372 Base-Backbone interact. energy: -1.708 local terms energy: -154.270393 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -563.053150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562830 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.362 local terms energy: -139.903222 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -41.837 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -541.875687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410388 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.232 local terms energy: -142.238305 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -35.406 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -544.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596538 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.551 local terms energy: -141.994252 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -538.248220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.248220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216925 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -143.432 Base-Backbone interact. energy: 3.105 local terms energy: -140.239425 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -527.513727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231409 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -135.061 Base-Backbone interact. energy: 0.834 local terms energy: -133.328120 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -38.498 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -523.859290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.859290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402021 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.205 local terms energy: -137.730410 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.097 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: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -504.213536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.213536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750124 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -132.987 Base-Backbone interact. energy: 8.738 local terms energy: -137.455759 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -37.697 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -462.984312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.861677 (E_RNA) where: Base-Base interactions energy: -352.036 where: short stacking energy: -128.886 Base-Backbone interact. energy: 1.945 local terms energy: -121.771443 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -606.227657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.425889 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -163.483047 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -572.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919839 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -157.612 Base-Backbone interact. energy: -1.170 local terms energy: -154.781527 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -39.932 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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -543.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381367 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -144.413 Base-Backbone interact. energy: 0.265 local terms energy: -149.841361 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -34.876 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -555.592231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386834 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.555 local terms energy: -140.921015 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -38.173 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -546.423238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144430 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -147.614 Base-Backbone interact. energy: 0.885 local terms energy: -134.698972 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -534.066250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502864 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -146.673 Base-Backbone interact. energy: 2.548 local terms energy: -125.403040 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -531.680303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.441894 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.602 local terms energy: -143.801295 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -523.708478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167232 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -149.724 Base-Backbone interact. energy: 1.748 local terms energy: -136.611140 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -512.754766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.473338 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.167 local terms energy: -132.296634 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -471.160295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.310651 (E_RNA) where: Base-Base interactions energy: -344.385 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.424 local terms energy: -127.501668 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -599.750647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055865 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.000 local terms energy: -163.276589 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -569.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879297 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -146.769 Base-Backbone interact. energy: -1.321 local terms energy: -157.635170 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -38.154 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -546.138482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267627 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.784 local terms energy: -138.582100 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -550.605574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342014 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -158.367 Base-Backbone interact. energy: 0.194 local terms energy: -136.546975 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -558.067336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259564 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -148.100 Base-Backbone interact. energy: 0.283 local terms energy: -154.115099 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -539.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416715 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -156.771 Base-Backbone interact. energy: 0.801 local terms energy: -133.292738 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -536.336772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.713138 (E_RNA) where: Base-Base interactions energy: -390.702 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.931 local terms energy: -147.079699 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -514.215222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.215222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.859944 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -140.965 Base-Backbone interact. energy: 4.090 local terms energy: -135.110349 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -527.125474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.125474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.713980 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -145.122 Base-Backbone interact. energy: 1.098 local terms energy: -138.306337 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.843 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -497.852724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.370052 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -134.605 Base-Backbone interact. energy: 0.082 local terms energy: -127.547813 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 4.517 (S_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: 410 Temperature: 0.900000 Total energy: -573.029056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143586 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.835 local terms energy: -149.900669 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -591.298404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475971 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.007 local terms energy: -156.231300 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.594 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -547.789572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233059 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.327 local terms energy: -141.590855 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -542.402765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.402765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617527 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.146 local terms energy: -135.889359 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -554.673945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173042 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.349 local terms energy: -138.693616 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -540.171096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681658 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -145.271 Base-Backbone interact. energy: -2.443 local terms energy: -137.884754 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -38.295 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -514.968452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.968452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.546543 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.058 local terms energy: -136.732236 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -527.427692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588904 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -143.464 Base-Backbone interact. energy: -1.036 local terms energy: -136.640852 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 2.161 (S_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: 410 Temperature: 1.300000 Total energy: -504.615293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.615293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.257146 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -138.270 Base-Backbone interact. energy: 1.412 local terms energy: -133.241425 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -515.750720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.750720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482081 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -134.942 Base-Backbone interact. energy: -1.595 local terms energy: -140.156465 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -582.007860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696388 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -158.342 Base-Backbone interact. energy: -1.737 local terms energy: -158.065973 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -560.321458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.321458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876340 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -144.789 Base-Backbone interact. energy: -1.343 local terms energy: -156.171546 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -40.005 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.369752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.369752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686763 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.867 local terms energy: -156.900279 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.420 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -557.094923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.161557 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -148.045 Base-Backbone interact. energy: -2.379 local terms energy: -140.825769 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -528.225704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.225704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405389 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -142.591 Base-Backbone interact. energy: -1.645 local terms energy: -128.592051 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -37.822 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -536.340953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.639976 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -149.687 Base-Backbone interact. energy: 1.038 local terms energy: -133.292177 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -531.474878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164347 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -144.197 Base-Backbone interact. energy: 1.512 local terms energy: -137.308679 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -42.220 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -516.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385758 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -140.377 Base-Backbone interact. energy: 0.341 local terms energy: -131.430592 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -510.296062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429181 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -144.317 Base-Backbone interact. energy: 1.913 local terms energy: -132.706780 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -504.953152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026666 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -144.174 Base-Backbone interact. energy: 0.847 local terms energy: -129.286577 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -566.825436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.825436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299933 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -151.000 Base-Backbone interact. energy: -1.374 local terms energy: -160.030446 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -570.689176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896400 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -155.990 Base-Backbone interact. energy: -1.650 local terms energy: -135.838223 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -593.924196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070303 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.801286 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -570.468118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151163 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -148.467 Base-Backbone interact. energy: -1.731 local terms energy: -147.355778 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -534.842987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.987314 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -147.635 Base-Backbone interact. energy: 0.137 local terms energy: -139.120482 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -38.143 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -528.512206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.512206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620562 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -147.047 Base-Backbone interact. energy: 0.132 local terms energy: -133.143097 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -526.390471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559195 (E_RNA) where: Base-Base interactions energy: -404.051 where: short stacking energy: -148.347 Base-Backbone interact. energy: 1.915 local terms energy: -125.422998 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -508.452802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.452802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826139 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -135.610 Base-Backbone interact. energy: -1.293 local terms energy: -129.956957 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -497.929274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.929274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.555357 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -131.462 Base-Backbone interact. energy: 0.405 local terms energy: -116.974777 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -34.876 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -497.208754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.270482 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -134.307 Base-Backbone interact. energy: 0.218 local terms energy: -135.268888 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -569.590014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066323 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -151.760 Base-Backbone interact. energy: -1.764 local terms energy: -148.355295 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.662 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -595.899343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.899343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149912 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.002 local terms energy: -157.075205 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -558.364529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.364529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379539 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -149.075 Base-Backbone interact. energy: 0.120 local terms energy: -156.674820 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -549.050518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.603883 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -151.215 Base-Backbone interact. energy: 2.699 local terms energy: -137.168247 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -530.581567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745880 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.088 local terms energy: -138.546380 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -532.086254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506084 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -140.605 Base-Backbone interact. energy: 1.309 local terms energy: -138.870335 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.760 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -529.119681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253957 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -146.284 Base-Backbone interact. energy: 0.680 local terms energy: -141.550241 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -512.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.313403 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -137.790 Base-Backbone interact. energy: 0.122 local terms energy: -126.715463 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.261 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -530.396817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.884985 (E_RNA) where: Base-Base interactions energy: -386.248 where: short stacking energy: -141.715 Base-Backbone interact. energy: 0.884 local terms energy: -146.521483 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -491.411152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.978414 (E_RNA) where: Base-Base interactions energy: -378.875 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.714 local terms energy: -112.388718 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -38.221 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -601.643460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833768 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.002 local terms energy: -159.864580 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.594 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -562.023509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247477 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -141.765 Base-Backbone interact. energy: -1.751 local terms energy: -146.408177 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -559.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492077 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -151.867 Base-Backbone interact. energy: 4.960 local terms energy: -149.125542 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -562.186251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363550 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.235 local terms energy: -151.628168 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -39.808 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -555.750214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.750214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074474 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -146.810 Base-Backbone interact. energy: -1.010 local terms energy: -143.695081 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -533.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669704 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -147.833 Base-Backbone interact. energy: 4.483 local terms energy: -134.778742 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.764 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -530.094006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246437 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.280 local terms energy: -145.757848 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -509.976691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.976691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686026 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.577 local terms energy: -127.297354 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -474.747968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.747968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.608116 (E_RNA) where: Base-Base interactions energy: -360.878 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.971 local terms energy: -114.759326 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -498.982641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.993454 (E_RNA) where: Base-Base interactions energy: -371.607 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.870 local terms energy: -129.516983 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -610.215234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.215234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282007 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.239 local terms energy: -162.773709 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -565.432639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900548 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.231 local terms energy: -142.996297 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -558.942576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898278 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.505 local terms energy: -154.656520 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -563.259100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.490681 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -150.342 Base-Backbone interact. energy: -1.238 local terms energy: -145.459270 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -38.208 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -542.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048254 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.273 local terms energy: -140.292913 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -41.569 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -541.348288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682634 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -142.846 Base-Backbone interact. energy: 1.256 local terms energy: -140.680601 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -506.881020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.811196 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -131.710 Base-Backbone interact. energy: 0.336 local terms energy: -135.213711 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -510.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.238390 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.622 local terms energy: -138.522233 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -38.680 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -460.192113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.192113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840057 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -124.925 Base-Backbone interact. energy: 0.288 local terms energy: -121.034722 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -28.321 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -489.528798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.528798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.477378 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -124.335 Base-Backbone interact. energy: -1.999 local terms energy: -118.080844 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -614.874844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.874844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.980162 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.000 local terms energy: -161.338248 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -576.701283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028682 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -154.724 Base-Backbone interact. energy: -1.196 local terms energy: -149.367316 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -560.295483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663399 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -143.760 Base-Backbone interact. energy: -1.402 local terms energy: -147.367079 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -551.043664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528271 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -153.760 Base-Backbone interact. energy: -1.311 local terms energy: -142.253162 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -540.686907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795354 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -148.895 Base-Backbone interact. energy: -1.032 local terms energy: -142.473807 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -559.842034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121347 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.866 local terms energy: -148.109593 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -512.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352366 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.818 local terms energy: -128.300022 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -499.812721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.812721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887023 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -135.628 Base-Backbone interact. energy: 0.539 local terms energy: -138.523909 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -503.596189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.596189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.789260 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.109 local terms energy: -128.593897 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -35.749 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -468.639294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.639294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.110945 (E_RNA) where: Base-Base interactions energy: -340.013 where: short stacking energy: -119.083 Base-Backbone interact. energy: 1.072 local terms energy: -136.170094 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -34.786 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -609.594982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.859652 (E_RNA) where: Base-Base interactions energy: -448.164 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.280 local terms energy: -161.416393 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -50.092 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -583.395169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158185 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -162.400 Base-Backbone interact. energy: -1.895 local terms energy: -149.635682 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -43.268 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -567.242788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792366 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.485 local terms energy: -145.210726 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -41.682 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -557.120801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672315 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -148.804 Base-Backbone interact. energy: 1.966 local terms energy: -151.259616 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -41.341 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -548.243064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268863 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -155.433 Base-Backbone interact. energy: 0.016 local terms energy: -136.807731 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -549.692509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.692509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738217 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.946 local terms energy: -140.110300 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -532.573886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.573886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859543 (E_RNA) where: Base-Base interactions energy: -392.529 where: short stacking energy: -139.570 Base-Backbone interact. energy: 3.375 local terms energy: -145.783395 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -506.130764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.130764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.320422 (E_RNA) where: Base-Base interactions energy: -373.071 where: short stacking energy: -135.130 Base-Backbone interact. energy: -1.371 local terms energy: -133.878597 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -501.666842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.666842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.891480 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -139.721 Base-Backbone interact. energy: 1.957 local terms energy: -136.081624 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -498.744616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277149 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.094 local terms energy: -113.838464 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.594611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769928 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.002 local terms energy: -159.619056 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.378 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -570.806987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140713 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.855 local terms energy: -147.640138 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -557.227926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.234185 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -147.845 Base-Backbone interact. energy: 0.210 local terms energy: -149.281625 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -40.978 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -559.956317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738593 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -153.717 Base-Backbone interact. energy: 0.234 local terms energy: -146.775996 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -547.870659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616882 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -143.945 Base-Backbone interact. energy: 1.857 local terms energy: -159.377391 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -41.037 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -539.002411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843809 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -149.282 Base-Backbone interact. energy: -1.458 local terms energy: -139.205963 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -526.709370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414297 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.074 local terms energy: -142.110951 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -509.274087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.274087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.658140 (E_RNA) where: Base-Base interactions energy: -375.000 where: short stacking energy: -131.043 Base-Backbone interact. energy: 1.846 local terms energy: -137.504324 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -504.028601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781640 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -143.395 Base-Backbone interact. energy: 1.476 local terms energy: -117.562644 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -481.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.611226 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.360 local terms energy: -110.250431 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -8.099 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -608.627288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808370 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.216 local terms energy: -162.185645 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.601 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: 419 Temperature: 0.950000 Total energy: -570.386536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.480358 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -147.611 Base-Backbone interact. energy: -1.010 local terms energy: -160.042001 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -574.819302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550827 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.805 local terms energy: -150.945441 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -40.863 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: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -553.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706013 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.859 local terms energy: -148.086504 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -566.548402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.734701 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -152.363 Base-Backbone interact. energy: -2.255 local terms energy: -160.945110 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -530.816206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033487 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -138.320 Base-Backbone interact. energy: 1.316 local terms energy: -141.027508 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -40.796 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -531.044323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.044323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.839325 (E_RNA) where: Base-Base interactions energy: -393.201 where: short stacking energy: -137.173 Base-Backbone interact. energy: 0.232 local terms energy: -138.869526 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -530.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.703545 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.894 local terms energy: -135.267742 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -505.402758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.402758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.595365 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -150.023 Base-Backbone interact. energy: 0.304 local terms energy: -106.309958 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -489.438408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.438408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469580 (E_RNA) where: Base-Base interactions energy: -355.733 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.971 local terms energy: -136.765228 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.957 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248438 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -167.612692 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -567.931166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119596 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.953 local terms energy: -148.875160 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -40.494 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: 420 Temperature: 1.000000 Total energy: -570.761141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020212 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.913 local terms energy: -148.682466 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -45.197 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -562.441998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666496 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.385 local terms energy: -142.788373 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -549.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397069 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -149.419 Base-Backbone interact. energy: 4.244 local terms energy: -144.793165 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -36.830 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -538.591408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.591408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396753 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -138.743 Base-Backbone interact. energy: 0.260 local terms energy: -148.245241 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -524.583403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.583403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487688 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -138.621 Base-Backbone interact. energy: -1.038 local terms energy: -140.463405 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -534.432304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743081 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -143.632 Base-Backbone interact. energy: 6.338 local terms energy: -148.020982 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -500.657077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.313443 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -129.790 Base-Backbone interact. energy: 0.561 local terms energy: -132.277705 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -495.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.624876 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.786 local terms energy: -126.631090 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.235662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403588 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.001 local terms energy: -167.531022 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.302 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -564.621536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221728 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.170 local terms energy: -142.859247 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -557.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650868 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.431 local terms energy: -145.568022 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -38.231 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -549.654060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.268533 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -147.149 Base-Backbone interact. energy: 0.327 local terms energy: -139.342688 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -550.330819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445476 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.334 local terms energy: -150.958941 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -553.690776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.690776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.396013 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -148.790 Base-Backbone interact. energy: 1.312 local terms energy: -135.014625 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -522.100795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517623 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -132.717 Base-Backbone interact. energy: 0.002 local terms energy: -139.537886 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.969 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -520.804401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.126254 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -140.233 Base-Backbone interact. energy: -1.545 local terms energy: -139.278494 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -509.840356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.293341 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.476 local terms energy: -141.776883 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -491.199757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.199757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335028 (E_RNA) where: Base-Base interactions energy: -363.001 where: short stacking energy: -134.656 Base-Backbone interact. energy: -1.167 local terms energy: -128.166966 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -606.708325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986903 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.226002 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -575.703019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154815 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -154.980 Base-Backbone interact. energy: -1.170 local terms energy: -150.074639 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -42.002 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -561.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819810 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.708 local terms energy: -152.351472 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -566.332438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750100 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -151.789 Base-Backbone interact. energy: 0.878 local terms energy: -151.695641 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -559.225047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595394 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -148.199 Base-Backbone interact. energy: 0.167 local terms energy: -147.019910 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -38.059 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -542.145694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042634 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.138 local terms energy: -144.070778 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 1.897 (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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -537.000462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.811475 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -144.682 Base-Backbone interact. energy: -2.564 local terms energy: -133.390045 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.205 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -523.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827141 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -148.974 Base-Backbone interact. energy: -1.208 local terms energy: -135.564932 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -42.526 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -507.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440101 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -134.088 Base-Backbone interact. energy: -1.359 local terms energy: -132.804971 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -36.172 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -503.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999776 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.117 local terms energy: -122.631241 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -609.741391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777034 (E_RNA) where: Base-Base interactions energy: -446.446 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.002 local terms energy: -163.887373 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -575.789281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963350 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -159.218 Base-Backbone interact. energy: 0.350 local terms energy: -152.349783 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -43.907 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -567.877048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.197856 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -155.518 Base-Backbone interact. energy: -1.409 local terms energy: -140.574916 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -557.261531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778115 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.123 local terms energy: -150.947440 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -549.876893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283752 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.731 local terms energy: -146.070276 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -535.361445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.361445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.147673 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -145.553 Base-Backbone interact. energy: 1.313 local terms energy: -134.320210 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.262 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -531.654526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425533 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -152.498 Base-Backbone interact. energy: 2.989 local terms energy: -124.123719 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -506.476301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.476301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014223 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -145.914 Base-Backbone interact. energy: 4.884 local terms energy: -132.961205 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -500.308307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295724 (E_RNA) where: Base-Base interactions energy: -375.015 where: short stacking energy: -136.871 Base-Backbone interact. energy: 0.317 local terms energy: -129.597684 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -509.903630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.613491 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -151.686 Base-Backbone interact. energy: -1.424 local terms energy: -122.032638 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.326067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812523 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.004 local terms energy: -169.064034 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -571.202232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470403 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.163 local terms energy: -151.364001 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -561.825627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393424 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -151.711 Base-Backbone interact. energy: 0.796 local terms energy: -152.253849 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -558.580470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956907 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.670 local terms energy: -140.158160 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -554.263795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470789 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.316 local terms energy: -137.089338 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -539.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089669 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -146.388 Base-Backbone interact. energy: 3.451 local terms energy: -136.878352 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -506.229886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165124 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.628 local terms energy: -134.030178 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -521.923065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.325372 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -143.789 Base-Backbone interact. energy: 1.248 local terms energy: -133.534783 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 3.402 (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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -517.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.961004 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -144.317 Base-Backbone interact. energy: 2.532 local terms energy: -121.428356 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -480.630813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.630813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.331416 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.218 local terms energy: -111.607629 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.257 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -616.694815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.694815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.873438 (E_RNA) where: Base-Base interactions energy: -454.594 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.277870 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -573.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556812 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.003 local terms energy: -147.722107 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.227 (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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -562.110621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594187 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -146.427 Base-Backbone interact. energy: 1.975 local terms energy: -149.811000 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -38.041 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: 425 Temperature: 1.050000 Total energy: -555.254014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328000 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.013 local terms energy: -153.486524 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -550.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735933 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -148.993 Base-Backbone interact. energy: 0.029 local terms energy: -140.477414 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -43.955 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -545.230481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436866 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -149.808 Base-Backbone interact. energy: 0.947 local terms energy: -137.617415 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -530.471354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.471354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153152 (E_RNA) where: Base-Base interactions energy: -390.121 where: short stacking energy: -142.580 Base-Backbone interact. energy: -1.865 local terms energy: -140.166783 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -527.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378716 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.464 local terms energy: -135.745180 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -509.068155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726665 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -135.644 Base-Backbone interact. energy: -1.408 local terms energy: -129.337246 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.920 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -464.104960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.104960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.906169 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -127.310 Base-Backbone interact. energy: 1.828 local terms energy: -114.896657 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -596.158458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357003 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.042 local terms energy: -156.794276 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -573.322792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807128 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -157.821 Base-Backbone interact. energy: -1.173 local terms energy: -145.928138 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -39.041 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -557.660782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716921 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -147.600 Base-Backbone interact. energy: 0.073 local terms energy: -143.887344 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -553.550149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739649 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -151.893 Base-Backbone interact. energy: 1.213 local terms energy: -149.987458 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -536.121600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033644 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.188 local terms energy: -145.776510 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -546.044702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033457 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.373 local terms energy: -152.591347 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -529.778613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618014 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.137 local terms energy: -135.078590 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 1.839 (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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -517.105025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.105025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.720171 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -143.030 Base-Backbone interact. energy: 2.470 local terms energy: -135.879785 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -518.157994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.449120 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -132.632 Base-Backbone interact. energy: -1.039 local terms energy: -141.629002 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -37.075 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -482.544155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.544155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815509 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -130.346 Base-Backbone interact. energy: 1.141 local terms energy: -136.046780 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 7.271 (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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.892171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222902 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.000 local terms energy: -165.062895 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -581.948439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.277867 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -155.347 Base-Backbone interact. energy: 0.694 local terms energy: -155.663717 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -41.388 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -560.327780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008476 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -150.557 Base-Backbone interact. energy: 0.143 local terms energy: -140.424792 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -41.402 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -550.471330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696565 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.112 local terms energy: -144.013565 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -527.454083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.454083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.397606 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -144.762 Base-Backbone interact. energy: 0.215 local terms energy: -148.393665 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 3.944 (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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -532.508685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.508685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840772 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -139.190 Base-Backbone interact. energy: 0.614 local terms energy: -131.226988 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -540.935889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609687 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.238 local terms energy: -131.549658 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -525.113672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.200891 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.184 local terms energy: -137.161093 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -514.565640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371302 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -137.757 Base-Backbone interact. energy: 2.372 local terms energy: -132.693947 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -476.789155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.893735 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -131.511 Base-Backbone interact. energy: 0.596 local terms energy: -117.989283 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -608.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097020 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.041 local terms energy: -166.007059 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -568.025483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470100 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.339 local terms energy: -153.643149 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -564.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217881 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -156.918 Base-Backbone interact. energy: 1.249 local terms energy: -149.004020 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -39.792 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -552.736363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226734 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.772 local terms energy: -142.665277 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -542.980433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.980433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701993 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.451 local terms energy: -136.002884 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -529.647668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.647668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366777 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.690 local terms energy: -135.563071 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -538.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450359 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -143.509 Base-Backbone interact. energy: 1.900 local terms energy: -151.325459 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -518.112422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.112422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.378662 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.597 local terms energy: -130.311212 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -514.016438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.510567 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -147.753 Base-Backbone interact. energy: -2.428 local terms energy: -119.587100 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -485.712337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.712337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.977002 (E_RNA) where: Base-Base interactions energy: -353.912 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.601 local terms energy: -133.464427 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -600.535068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654055 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.280 local terms energy: -158.878735 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -571.394949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701425 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.305 local terms energy: -154.265361 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -565.597544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044464 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -151.665 Base-Backbone interact. energy: 2.745 local terms energy: -151.116445 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -42.292 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -547.321821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666186 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -145.869 Base-Backbone interact. energy: 0.184 local terms energy: -142.064322 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -562.802418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269038 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.078 local terms energy: -154.791944 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -535.326909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.326909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952340 (E_RNA) where: Base-Base interactions energy: -390.702 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.745 local terms energy: -145.809847 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -528.073904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.073904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.380559 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -145.289 Base-Backbone interact. energy: 1.186 local terms energy: -133.981600 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.432 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -521.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.128689 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.963 local terms energy: -132.529313 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -512.094943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.094943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838190 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -142.294 Base-Backbone interact. energy: -1.093 local terms energy: -124.462461 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -512.504325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.153836 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -138.492 Base-Backbone interact. energy: 0.490 local terms energy: -127.461881 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -38.758 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.658425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084142 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.002 local terms energy: -163.350955 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -570.726547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105057 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -146.601 Base-Backbone interact. energy: -1.722 local terms energy: -152.161992 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -40.282 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -562.613625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499793 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -152.211 Base-Backbone interact. energy: 0.277 local terms energy: -146.490854 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -563.909948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397672 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -148.622 Base-Backbone interact. energy: -1.031 local terms energy: -150.082199 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -539.944167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150747 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -155.592 Base-Backbone interact. energy: 1.490 local terms energy: -138.290140 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -40.296 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -534.954491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.954491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.757400 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.224 local terms energy: -143.210733 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -519.133151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.133151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318242 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -146.177 Base-Backbone interact. energy: 0.711 local terms energy: -132.838224 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -527.005638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533611 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.046 local terms energy: -137.137864 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -519.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423145 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -147.681 Base-Backbone interact. energy: -2.499 local terms energy: -136.762785 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -475.119766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.119766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.666563 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.556 local terms energy: -118.360575 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -606.241238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.484900 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.001 local terms energy: -161.531272 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.151 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -563.970539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511480 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -149.393 Base-Backbone interact. energy: 8.099 local terms energy: -152.830533 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -558.397771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035370 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -149.354 Base-Backbone interact. energy: 0.299 local terms energy: -136.622769 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.420 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -561.080413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274467 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -148.327 Base-Backbone interact. energy: -1.435 local terms energy: -149.117515 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -42.912 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -554.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858390 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -147.840 Base-Backbone interact. energy: -1.194 local terms energy: -148.637668 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.306 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -524.259541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.712286 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.531 local terms energy: -129.598745 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -538.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.234920 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.196 local terms energy: -137.829205 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -528.442251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.442251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.835478 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -145.619 Base-Backbone interact. energy: 1.401 local terms energy: -133.942680 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 2.393 (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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -508.512707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182845 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.361 local terms energy: -127.844936 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -36.531 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -476.260825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493773 (E_RNA) where: Base-Base interactions energy: -353.306 where: short stacking energy: -135.363 Base-Backbone interact. energy: 0.331 local terms energy: -131.518515 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -564.472766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138772 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.208 local terms energy: -146.711823 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -40.495 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: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -600.924981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149902 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -169.396 Base-Backbone interact. energy: -1.149 local terms energy: -161.423339 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -563.055395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850141 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -157.148 Base-Backbone interact. energy: 4.698 local terms energy: -155.620412 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -42.126 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -555.671636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466551 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -153.972 Base-Backbone interact. energy: -2.042 local terms energy: -147.195715 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -42.845 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -544.771398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.824530 (E_RNA) where: Base-Base interactions energy: -398.015 where: short stacking energy: -143.980 Base-Backbone interact. energy: 2.009 local terms energy: -150.094598 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -522.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415643 (E_RNA) where: Base-Base interactions energy: -376.549 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.374 local terms energy: -148.492820 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -536.496340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.211006 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -146.463 Base-Backbone interact. energy: 0.948 local terms energy: -134.866577 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -530.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045122 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.206 local terms energy: -126.650431 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -497.453426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965131 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -133.733 Base-Backbone interact. energy: 0.543 local terms energy: -115.406670 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -492.378755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703265 (E_RNA) where: Base-Base interactions energy: -363.631 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.857 local terms energy: -131.214915 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -578.126578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856479 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.357 local terms energy: -153.180456 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -39.208 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.419660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655483 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.000 local terms energy: -164.672513 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -52.459 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -563.300060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991513 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -148.118 Base-Backbone interact. energy: 3.461 local terms energy: -147.491179 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -562.135174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951340 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.876 local terms energy: -145.986169 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.496 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -541.569336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205076 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.306 local terms energy: -137.324927 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -552.997979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053719 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.434 local terms energy: -144.371640 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -538.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460468 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -138.162 Base-Backbone interact. energy: 3.764 local terms energy: -141.267142 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -534.910983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.910983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.090742 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -145.840 Base-Backbone interact. energy: 1.564 local terms energy: -140.923719 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -507.501149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.155965 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -150.285 Base-Backbone interact. energy: 1.957 local terms energy: -123.729743 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -502.829712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.829712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601657 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -141.950 Base-Backbone interact. energy: -1.835 local terms energy: -124.738802 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.263920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481198 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -168.221562 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.780 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -563.906317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322919 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -151.554 Base-Backbone interact. energy: 3.192 local terms energy: -146.474007 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -563.437417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899091 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -153.798 Base-Backbone interact. energy: 0.188 local terms energy: -143.812087 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -44.766 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -550.034857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739416 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -147.063 Base-Backbone interact. energy: 0.438 local terms energy: -142.313835 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -553.721595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454756 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -150.331 Base-Backbone interact. energy: 0.318 local terms energy: -143.279371 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -543.503455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778584 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.956 local terms energy: -147.036152 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -538.093362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561058 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.161 local terms energy: -142.818302 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -532.710574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622864 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.878 local terms energy: -132.474491 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -506.087316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.087316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.557182 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -135.252 Base-Backbone interact. energy: -1.500 local terms energy: -125.925346 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -40.245 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -488.462079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.462079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.030203 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.568 local terms energy: -127.055110 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.190403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972862 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.001 local terms energy: -167.202816 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -572.775770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151327 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -151.744 Base-Backbone interact. energy: 0.609 local terms energy: -152.101505 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -566.077411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468259 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -156.679 Base-Backbone interact. energy: 0.683 local terms energy: -147.219924 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -562.524997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839243 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.428 local terms energy: -143.617026 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -531.458452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503140 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -148.506 Base-Backbone interact. energy: 0.240 local terms energy: -142.850629 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -40.489 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -551.383395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088177 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -155.707 Base-Backbone interact. energy: 2.264 local terms energy: -141.395814 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -534.249607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.013036 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -153.332 Base-Backbone interact. energy: -1.590 local terms energy: -126.353567 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -520.128926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440186 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.743 local terms energy: -129.223347 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -527.167353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.167353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.446057 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -146.802 Base-Backbone interact. energy: 6.744 local terms energy: -135.467292 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -39.465 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -497.392361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.392361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.333299 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -133.797 Base-Backbone interact. energy: 0.418 local terms energy: -127.684204 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.326980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.326980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.564514 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.001 local terms energy: -165.753879 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -570.104558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355542 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.104 local terms energy: -150.813808 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -563.283578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754724 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -156.184 Base-Backbone interact. energy: 2.785 local terms energy: -146.438478 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -545.482984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742163 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -150.127 Base-Backbone interact. energy: 0.521 local terms energy: -143.035596 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -549.009543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250964 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -148.657 Base-Backbone interact. energy: 0.085 local terms energy: -135.755367 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -548.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804218 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -144.686 Base-Backbone interact. energy: 3.481 local terms energy: -140.265618 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -516.269324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.269324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488556 (E_RNA) where: Base-Base interactions energy: -379.434 where: short stacking energy: -138.378 Base-Backbone interact. energy: 1.144 local terms energy: -146.198957 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -529.725846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.406574 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -140.066 Base-Backbone interact. energy: 1.301 local terms energy: -141.618107 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -502.315078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.939789 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.565 local terms energy: -135.605061 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -38.524 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -502.273330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.273330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.365870 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -130.435 Base-Backbone interact. energy: -2.049 local terms energy: -133.105059 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -35.910 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: 437 Temperature: 0.900000 Total energy: -613.180647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.180647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.412602 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.045 local terms energy: -169.347058 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -558.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457954 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -147.773 Base-Backbone interact. energy: 1.975 local terms energy: -154.669969 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -40.980 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: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -571.389630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853054 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -149.443 Base-Backbone interact. energy: 0.992 local terms energy: -154.718990 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -563.991264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318510 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -147.395 Base-Backbone interact. energy: 0.339 local terms energy: -146.055688 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.312 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -547.729013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257405 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -153.149 Base-Backbone interact. energy: 8.004 local terms energy: -143.221689 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -540.372602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909672 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.442 local terms energy: -134.936084 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -539.928949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.696900 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -141.438 Base-Backbone interact. energy: -1.316 local terms energy: -140.045007 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.683 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -518.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371585 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -135.883 Base-Backbone interact. energy: 0.716 local terms energy: -135.636859 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -509.176761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.176761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742120 (E_RNA) where: Base-Base interactions energy: -380.369 where: short stacking energy: -135.484 Base-Backbone interact. energy: 2.074 local terms energy: -133.447625 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -36.619 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -496.367163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.367163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024522 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.951 local terms energy: -134.596325 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.151987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260685 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.667290 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -574.066935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451585 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -158.484 Base-Backbone interact. energy: 6.321 local terms energy: -147.987462 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -40.324 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -569.290254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.549338 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.661 local terms energy: -152.134211 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -38.975 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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -553.314725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697575 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.140 local terms energy: -152.999168 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -553.759918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.759918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822372 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -146.822 Base-Backbone interact. energy: -1.274 local terms energy: -136.836092 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -41.539 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -545.023149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832233 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.712 local terms energy: -146.768344 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -528.145906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.145906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.657812 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -148.047 Base-Backbone interact. energy: 1.253 local terms energy: -139.421546 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.512 (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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -525.613889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.613889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.882125 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -145.929 Base-Backbone interact. energy: 1.133 local terms energy: -137.804044 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -488.922200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.922200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.011498 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.256 local terms energy: -114.206663 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -473.764980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.764980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.896117 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -134.930 Base-Backbone interact. energy: -1.235 local terms energy: -114.743342 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.554490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660984 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.000 local terms energy: -167.722081 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -577.920828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562356 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.671 local terms energy: -147.991377 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -41.736 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -553.794566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552048 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.719 local terms energy: -132.909856 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -560.485672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112822 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -153.072 Base-Backbone interact. energy: 0.812 local terms energy: -143.846082 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -37.114 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: 439 Temperature: 1.100000 Total energy: -543.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338721 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -142.349 Base-Backbone interact. energy: -1.101 local terms energy: -147.809275 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -42.099 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -537.852356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915306 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -146.972 Base-Backbone interact. energy: -1.630 local terms energy: -141.741119 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 1.063 (S_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: 439 Temperature: 1.200000 Total energy: -528.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255099 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -147.667 Base-Backbone interact. energy: 1.740 local terms energy: -135.347891 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -534.207106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208289 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -146.944 Base-Backbone interact. energy: 1.453 local terms energy: -142.606364 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -511.660134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.711159 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.731 local terms energy: -124.663953 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -470.974816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749884 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.966 local terms energy: -124.363604 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -612.494823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.612928 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.003 local terms energy: -166.953240 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.508 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -574.716336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.716336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396853 (E_RNA) where: Base-Base interactions energy: -417.469 where: short stacking energy: -155.566 Base-Backbone interact. energy: 0.781 local terms energy: -158.708955 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -42.485 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -560.381578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791273 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.028 local terms energy: -149.858976 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -556.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279032 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -145.165 Base-Backbone interact. energy: -1.214 local terms energy: -151.418144 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -41.130 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: 440 Temperature: 1.100000 Total energy: -553.583334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179774 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -155.537 Base-Backbone interact. energy: 2.191 local terms energy: -155.354063 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -534.107085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.787101 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.171 local terms energy: -132.333524 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -42.571 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -535.119896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604920 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -139.125 Base-Backbone interact. energy: 1.622 local terms energy: -142.230939 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -533.276614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.276614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.857356 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -146.098 Base-Backbone interact. energy: -1.016 local terms energy: -127.516343 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -40.151 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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -502.124254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.465652 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -138.274 Base-Backbone interact. energy: 0.295 local terms energy: -114.171352 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.955 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -494.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.870673 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.621 local terms energy: -112.760869 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.349535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622041 (E_RNA) where: Base-Base interactions energy: -450.148 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.473143 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -576.352985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.352985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911632 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.559 local terms energy: -146.761266 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -563.705419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632221 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -152.276 Base-Backbone interact. energy: 0.183 local terms energy: -142.761663 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -39.643 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -559.331703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570521 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -150.000 Base-Backbone interact. energy: 1.217 local terms energy: -140.453642 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -545.708336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.708336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.695530 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.186 local terms energy: -146.234191 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -537.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696004 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -151.612 Base-Backbone interact. energy: 0.613 local terms energy: -138.088964 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -552.495988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938288 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -154.539 Base-Backbone interact. energy: 0.741 local terms energy: -137.219494 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -518.597527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668523 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.618 local terms energy: -131.038984 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -507.828071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.828071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.371208 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.621 local terms energy: -135.248268 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 4.543 (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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -499.340742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.340742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697703 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.494 local terms energy: -143.228629 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.850943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971290 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -164.898734 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -580.199314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521029 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -156.884 Base-Backbone interact. energy: 2.858 local terms energy: -156.576590 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -558.830992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388288 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -156.916 Base-Backbone interact. energy: -1.643 local terms energy: -141.739498 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -39.616 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -547.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185650 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -151.132 Base-Backbone interact. energy: 0.308 local terms energy: -134.310881 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -547.496751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229757 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.741 local terms energy: -132.741683 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -545.042290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083142 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.203 local terms energy: -143.028358 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -531.458299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.274291 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.497 local terms energy: -142.378740 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -43.253 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -526.442790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130847 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.480 local terms energy: -141.194656 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -504.589493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.589493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313491 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -136.075 Base-Backbone interact. energy: -1.121 local terms energy: -126.948777 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -477.360950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.264654 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -135.841 Base-Backbone interact. energy: -1.480 local terms energy: -105.619772 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.412096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504606 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.268351 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -567.612905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986009 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -150.541 Base-Backbone interact. energy: 0.935 local terms energy: -152.461836 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -558.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438390 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -149.476 Base-Backbone interact. energy: -1.063 local terms energy: -149.802184 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -544.377910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465974 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -146.325 Base-Backbone interact. energy: 1.260 local terms energy: -150.914597 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -550.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.520805 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -148.313 Base-Backbone interact. energy: 0.840 local terms energy: -140.243029 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -44.008 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -562.828578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603035 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -151.582 Base-Backbone interact. energy: 2.104 local terms energy: -148.844473 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -541.425210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738714 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.699 local terms energy: -141.075436 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -514.040347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796564 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -138.149 Base-Backbone interact. energy: 0.588 local terms energy: -136.341380 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -514.176942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831180 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.090 local terms energy: -128.246315 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -511.660628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846076 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.485 local terms energy: -132.922814 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -613.370504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.370504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411500 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.001 local terms energy: -168.126554 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -556.934112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.134974 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -147.949 Base-Backbone interact. energy: 0.410 local terms energy: -145.475410 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -553.706151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101572 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -153.085 Base-Backbone interact. energy: 0.062 local terms energy: -138.125539 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -555.492154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659399 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -151.250 Base-Backbone interact. energy: 0.101 local terms energy: -137.754624 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -42.257 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: 444 Temperature: 1.100000 Total energy: -537.902259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.902259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.959067 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.520 local terms energy: -134.888603 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -542.354738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.270440 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -150.685 Base-Backbone interact. energy: 3.482 local terms energy: -140.167363 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -533.197766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.197766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.722379 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -139.896 Base-Backbone interact. energy: 1.043 local terms energy: -135.202541 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.493 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -524.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716150 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -140.873 Base-Backbone interact. energy: 0.645 local terms energy: -143.806508 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -42.557 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -498.460004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.460004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384425 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -144.021 Base-Backbone interact. energy: 2.218 local terms energy: -121.143727 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -461.594686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.594686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346121 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -127.132 Base-Backbone interact. energy: 0.079 local terms energy: -118.006395 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -600.427465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632959 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.582 local terms energy: -162.405403 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -580.818554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681338 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -158.919 Base-Backbone interact. energy: 0.692 local terms energy: -153.186144 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -43.558 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -550.406213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990162 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -146.772 Base-Backbone interact. energy: 0.352 local terms energy: -147.950854 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 1.584 (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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -548.850573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.217784 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.306 local terms energy: -153.411264 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -549.587133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.094232 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -144.757 Base-Backbone interact. energy: 0.402 local terms energy: -149.088390 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -529.754737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267830 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.716 local terms energy: -128.739265 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -525.821326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.821326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157290 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -142.373 Base-Backbone interact. energy: -1.061 local terms energy: -131.139713 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -531.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776790 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -144.212 Base-Backbone interact. energy: 0.407 local terms energy: -139.355392 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -498.961037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.961037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.351170 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -133.950 Base-Backbone interact. energy: 1.765 local terms energy: -123.529640 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -494.918647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.918647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.417110 (E_RNA) where: Base-Base interactions energy: -376.241 where: short stacking energy: -139.089 Base-Backbone interact. energy: 3.804 local terms energy: -124.979885 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -610.176238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.288832 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.003 local terms energy: -167.267452 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -568.681437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859334 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -152.596 Base-Backbone interact. energy: 0.956 local terms energy: -149.001912 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -41.926 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -553.702881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989956 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -155.643 Base-Backbone interact. energy: -1.253 local terms energy: -136.180187 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.839 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -544.760707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186626 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -144.653 Base-Backbone interact. energy: 1.012 local terms energy: -147.681660 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -40.637 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -554.306623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456939 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -147.819 Base-Backbone interact. energy: 0.693 local terms energy: -140.404720 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -539.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234034 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -153.608 Base-Backbone interact. energy: -1.548 local terms energy: -137.443703 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 7.589 (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: 446 Temperature: 1.200000 Total energy: -523.688395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179992 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -138.584 Base-Backbone interact. energy: 0.852 local terms energy: -127.203799 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -506.601948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116109 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.163 local terms energy: -129.447912 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -511.240321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.240321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.137412 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -145.049 Base-Backbone interact. energy: 0.604 local terms energy: -129.232252 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -507.178549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.625514 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -142.169 Base-Backbone interact. energy: 0.997 local terms energy: -141.603295 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.205517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.205517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325507 (E_RNA) where: Base-Base interactions energy: -450.851 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.001 local terms energy: -164.771797 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -561.855264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217228 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.568 local terms energy: -142.364558 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -42.047 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -563.533491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.533491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984742 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -152.518 Base-Backbone interact. energy: -1.268 local terms energy: -138.280442 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -564.706442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305200 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -149.699 Base-Backbone interact. energy: 0.184 local terms energy: -150.821891 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -44.882 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -550.016724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231953 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.527 local terms energy: -145.296776 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -537.983617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.983617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990675 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -141.269 Base-Backbone interact. energy: 3.107 local terms energy: -144.980643 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -527.640400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.640400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386137 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.794 local terms energy: -140.140721 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -517.771328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586124 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -141.265 Base-Backbone interact. energy: -1.274 local terms energy: -141.183451 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -508.917066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743673 (E_RNA) where: Base-Base interactions energy: -369.544 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.544 local terms energy: -141.655339 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -40.693 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -514.010126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.878020 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -145.553 Base-Backbone interact. energy: -1.099 local terms energy: -127.320535 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.988674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.141304 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.161 local terms energy: -162.897002 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -576.950503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443775 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.137 local terms energy: -157.028590 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -565.275637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.498158 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -154.900 Base-Backbone interact. energy: 1.109 local terms energy: -151.580340 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -552.395223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.973509 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.543 local terms energy: -144.865621 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -543.565582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624994 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.042 local terms energy: -141.672954 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -542.203443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597757 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -145.992 Base-Backbone interact. energy: -2.253 local terms energy: -147.236261 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -537.125328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.409364 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -142.377 Base-Backbone interact. energy: -1.186 local terms energy: -131.472899 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -511.256950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067538 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -142.081 Base-Backbone interact. energy: 1.211 local terms energy: -135.957716 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 2.811 (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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -511.529445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495052 (E_RNA) where: Base-Base interactions energy: -373.517 where: short stacking energy: -138.354 Base-Backbone interact. energy: -1.017 local terms energy: -137.960132 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.438 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -489.245627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.569718 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -138.039 Base-Backbone interact. energy: 1.006 local terms energy: -123.798291 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.431600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621000 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.004 local terms energy: -164.889772 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -52.104 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: 449 Temperature: 0.950000 Total energy: -578.283069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572286 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -153.136 Base-Backbone interact. energy: 2.527 local terms energy: -161.003293 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -562.734022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502162 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.440 local terms energy: -155.219103 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -549.858355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939738 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -144.821 Base-Backbone interact. energy: 1.169 local terms energy: -148.333285 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -523.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.218706 (E_RNA) where: Base-Base interactions energy: -379.908 where: short stacking energy: -141.981 Base-Backbone interact. energy: 1.583 local terms energy: -148.893191 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -545.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.723980 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -147.609 Base-Backbone interact. energy: -1.337 local terms energy: -133.833598 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -516.600842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933360 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -143.918 Base-Backbone interact. energy: 1.843 local terms energy: -135.162554 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -530.129956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121386 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -150.476 Base-Backbone interact. energy: 3.995 local terms energy: -136.570118 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -524.473067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872612 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.757 local terms energy: -130.948793 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -38.210 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -478.726009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499429 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -139.929 Base-Backbone interact. energy: 2.752 local terms energy: -115.133492 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -585.616918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862065 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.292 local terms energy: -154.933856 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -607.112607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.112607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321022 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.002 local terms energy: -165.707316 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -566.120823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709728 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.419 local terms energy: -154.623788 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -549.089377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.579385 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -154.925 Base-Backbone interact. energy: 2.301 local terms energy: -132.450872 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -534.650895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.313642 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -148.631 Base-Backbone interact. energy: 0.760 local terms energy: -148.093555 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -39.367 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -525.208805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733366 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -143.545 Base-Backbone interact. energy: 0.184 local terms energy: -126.795389 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -533.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262693 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -152.098 Base-Backbone interact. energy: 0.275 local terms energy: -135.200194 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -35.357 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -495.773140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.773140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010296 (E_RNA) where: Base-Base interactions energy: -372.985 where: short stacking energy: -131.908 Base-Backbone interact. energy: -1.241 local terms energy: -123.784253 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 2.237 (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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -530.379171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.766622 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -148.403 Base-Backbone interact. energy: -1.557 local terms energy: -136.596893 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -503.834783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.834783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.652899 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -143.991 Base-Backbone interact. energy: -1.093 local terms energy: -124.515711 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -576.132996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554051 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -155.739 Base-Backbone interact. energy: 1.546 local terms energy: -156.766452 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -39.301 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: 451 Temperature: 0.950000 Total energy: -603.802373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874280 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.085 local terms energy: -159.190792 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -51.680 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -565.048985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910947 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -154.662 Base-Backbone interact. energy: -1.227 local terms energy: -153.228608 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -42.058 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.061239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681753 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -154.764 Base-Backbone interact. energy: -2.051 local terms energy: -150.905414 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -534.276156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.276156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190997 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -145.614 Base-Backbone interact. energy: -1.447 local terms energy: -129.800083 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -532.289470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830028 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -149.289 Base-Backbone interact. energy: -1.397 local terms energy: -132.136496 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -42.325 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -529.889591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.889591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.781397 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.790 local terms energy: -134.522863 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -39.473 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -502.204358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212418 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.931 local terms energy: -136.835810 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -505.404773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.404773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664274 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -141.719 Base-Backbone interact. energy: -2.501 local terms energy: -131.077343 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -497.146301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.146301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145811 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.036 local terms energy: -123.782737 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -606.260617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517818 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.002 local terms energy: -172.321735 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -570.937041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.376865 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.157 local terms energy: -149.897504 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -561.034608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531728 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -154.808 Base-Backbone interact. energy: 0.067 local terms energy: -152.329362 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -43.683 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: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -564.864942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234850 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -151.180 Base-Backbone interact. energy: 1.079 local terms energy: -156.700912 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.161 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -545.316963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047038 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -146.626 Base-Backbone interact. energy: 0.067 local terms energy: -144.779596 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -42.271 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -531.383334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.963239 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.396 local terms energy: -135.610671 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -537.016982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371947 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.130 local terms energy: -138.530778 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -496.177715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.177715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.435476 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -128.418 Base-Backbone interact. energy: 0.729 local terms energy: -142.273556 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -506.406490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.406490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725921 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -139.364 Base-Backbone interact. energy: 0.071 local terms energy: -130.281405 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -499.448485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661454 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.398 local terms energy: -129.241353 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.222557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429345 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -169.608028 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -585.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444150 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.255 local terms energy: -155.116781 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -43.802 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -550.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071972 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.197 local terms energy: -140.200115 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.518 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -556.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538431 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.208 local terms energy: -145.027846 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -557.015128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551736 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.035 local terms energy: -134.619054 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -537.928298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834184 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.652 local terms energy: -142.707564 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -533.088984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.989453 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -141.218 Base-Backbone interact. energy: 3.291 local terms energy: -144.504770 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -38.500 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -518.411991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.411991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.633001 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.677 local terms energy: -131.105442 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -484.590052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.590052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.263684 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.020 local terms energy: -124.279452 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -481.710198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.710198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.778003 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.783 local terms energy: -121.945907 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 12.068 (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: 454 Temperature: 0.900000 Total energy: -605.257450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.375150 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.515960 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -574.574353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722794 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.662 local terms energy: -149.916419 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -557.881443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276266 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -148.584 Base-Backbone interact. energy: 0.206 local terms energy: -149.958000 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -40.408 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -563.426943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190442 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -146.636 Base-Backbone interact. energy: 1.397 local terms energy: -140.561986 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.334321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752417 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.156 local terms energy: -143.271748 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -549.489202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670052 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -148.049 Base-Backbone interact. energy: -2.257 local terms energy: -141.118274 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -525.434973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.840962 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -146.338 Base-Backbone interact. energy: 0.729 local terms energy: -140.128556 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.104 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: 454 Temperature: 1.250000 Total energy: -536.991669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.991669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007225 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.274 local terms energy: -146.997581 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -506.009518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.009518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.879819 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -141.011 Base-Backbone interact. energy: 4.066 local terms energy: -117.969774 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -493.782425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272341 (E_RNA) where: Base-Base interactions energy: -382.336 where: short stacking energy: -134.914 Base-Backbone interact. energy: 2.339 local terms energy: -117.274858 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -37.700 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.438733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663211 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.000 local terms energy: -169.529976 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -567.721068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311394 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -154.309 Base-Backbone interact. energy: 0.943 local terms energy: -155.498859 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -41.833 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -567.415308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751600 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -159.925 Base-Backbone interact. energy: 3.686 local terms energy: -147.064577 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -548.902991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.902991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.204940 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.260 local terms energy: -140.931662 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -38.825 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -528.165852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765776 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -140.105 Base-Backbone interact. energy: 2.186 local terms energy: -145.822586 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 1.600 (S_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: 455 Temperature: 1.150000 Total energy: -550.933961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.728402 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -145.510 Base-Backbone interact. energy: 0.049 local terms energy: -140.271223 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -543.165461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.165461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417054 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.977 local terms energy: -148.345223 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -494.061507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.734885 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -129.750 Base-Backbone interact. energy: 4.185 local terms energy: -136.719373 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -498.195648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.217708 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.408 local terms energy: -133.889279 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -509.139072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981176 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.256 local terms energy: -126.008866 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.766 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -605.286786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558298 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.156 local terms energy: -161.637804 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -564.488159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686351 (E_RNA) where: Base-Base interactions energy: -416.186 where: short stacking energy: -151.705 Base-Backbone interact. energy: -1.237 local terms energy: -148.263322 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -39.881 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -580.608780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319238 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -158.755 Base-Backbone interact. energy: 1.747 local terms energy: -149.845696 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -42.742 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: 456 Temperature: 1.050000 Total energy: -563.448767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555854 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -154.938 Base-Backbone interact. energy: 0.221 local terms energy: -141.364186 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -554.840243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606314 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -150.227 Base-Backbone interact. energy: 1.705 local terms energy: -142.996561 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -533.998252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.471872 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.476 local terms energy: -133.583965 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -548.395629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617319 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -144.603 Base-Backbone interact. energy: -1.233 local terms energy: -148.140250 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -504.930072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.930072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430129 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -132.280 Base-Backbone interact. energy: -2.294 local terms energy: -133.034711 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 3.500 (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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -516.032147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.032147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377281 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -137.351 Base-Backbone interact. energy: 5.806 local terms energy: -136.825671 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.527 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -489.436586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.436586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.718620 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -139.218 Base-Backbone interact. energy: 1.206 local terms energy: -121.178453 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -596.910616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020527 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.577 local terms energy: -160.872521 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -569.876608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994347 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -151.140 Base-Backbone interact. energy: 0.397 local terms energy: -155.981848 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -42.605 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -555.127572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.300487 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -148.852 Base-Backbone interact. energy: 2.422 local terms energy: -146.502174 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -551.479064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.479064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685730 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -147.112 Base-Backbone interact. energy: 2.197 local terms energy: -136.865376 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.048 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -541.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.819479 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -147.529 Base-Backbone interact. energy: 1.485 local terms energy: -145.328980 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -38.445 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -531.018228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.018228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135032 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -138.718 Base-Backbone interact. energy: -1.194 local terms energy: -133.267031 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -525.259533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.967434 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -145.368 Base-Backbone interact. energy: -1.862 local terms energy: -130.982846 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -518.846409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.846409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.149504 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.286 local terms energy: -136.064644 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -500.308630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.989993 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.725 local terms energy: -127.721426 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -480.611517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486586 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -126.877 Base-Backbone interact. energy: 0.005 local terms energy: -121.151072 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -586.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258594 (E_RNA) where: Base-Base interactions energy: -439.157 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.174 local terms energy: -147.927861 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -38.922 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -590.079032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004302 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.042 local terms energy: -159.789422 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -565.776692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210607 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -153.785 Base-Backbone interact. energy: 1.324 local terms energy: -143.774254 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -562.933485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.933485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092477 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -153.349 Base-Backbone interact. energy: -1.381 local terms energy: -139.963632 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -553.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.488207 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -145.428 Base-Backbone interact. energy: -1.845 local terms energy: -154.820622 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -550.126035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016801 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.534 local terms energy: -137.321758 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -530.253833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.253833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.495090 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -140.624 Base-Backbone interact. energy: -1.802 local terms energy: -120.867364 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -514.132991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738579 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.153 local terms energy: -134.852331 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -496.409348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.409348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714168 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.115 local terms energy: -109.275119 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -473.001005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.001005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.345545 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -123.342 Base-Backbone interact. energy: -1.425 local terms energy: -123.233120 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -586.524699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094962 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.981 local terms energy: -153.580207 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -598.154637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252404 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.003 local terms energy: -166.977495 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -562.384901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681300 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -147.533 Base-Backbone interact. energy: -1.288 local terms energy: -136.602790 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -38.019 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -560.521504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694807 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -157.571 Base-Backbone interact. energy: -1.657 local terms energy: -137.962866 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -542.347577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954407 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.852 local terms energy: -141.663769 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -552.435922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225529 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.887 local terms energy: -151.080673 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -40.795 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -527.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.769715 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -140.837 Base-Backbone interact. energy: -1.371 local terms energy: -127.413187 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -524.103313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704928 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -138.606 Base-Backbone interact. energy: 3.475 local terms energy: -141.968214 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -498.260695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.260695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393960 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.452 local terms energy: -129.147198 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -506.343565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.343565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.817713 (E_RNA) where: Base-Base interactions energy: -372.147 where: short stacking energy: -135.899 Base-Backbone interact. energy: -1.304 local terms energy: -136.366365 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.057 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -599.364855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534530 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.003 local terms energy: -160.031136 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -586.188191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670775 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.424 local terms energy: -150.179122 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -41.922 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -557.740510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550767 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.012 local terms energy: -151.297011 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -556.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321094 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -152.138 Base-Backbone interact. energy: 0.596 local terms energy: -135.549786 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.443 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -557.287534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706752 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -150.032 Base-Backbone interact. energy: 1.481 local terms energy: -148.780758 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -537.972880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.972880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555054 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -151.325 Base-Backbone interact. energy: 0.529 local terms energy: -124.782877 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.168 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -543.336493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.622946 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.234 local terms energy: -140.125047 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -502.610197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.610197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.491481 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.884 local terms energy: -127.687905 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -487.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726306 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.415 local terms energy: -125.247173 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -488.022894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.022894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.951010 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.315 local terms energy: -124.831841 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.820955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016601 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.216 local terms energy: -160.936007 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -572.290439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387297 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.042 local terms energy: -152.681852 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -38.673 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -564.673612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300765 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.418 local terms energy: -151.679899 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -561.411053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038449 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -152.884 Base-Backbone interact. energy: 0.465 local terms energy: -145.657896 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.727 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -546.670075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956651 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.498 local terms energy: -138.272072 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.157 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: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -534.432348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859572 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.827 local terms energy: -132.863307 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -540.290406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169769 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -144.415 Base-Backbone interact. energy: 0.615 local terms energy: -140.551340 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -40.181 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -504.854075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561601 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.471 local terms energy: -136.097592 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -516.237030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759193 (E_RNA) where: Base-Base interactions energy: -386.363 where: short stacking energy: -140.990 Base-Backbone interact. energy: -1.871 local terms energy: -129.524936 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -475.576399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.576399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.713658 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.526 local terms energy: -129.253848 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -618.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947408 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.000 local terms energy: -173.778440 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -583.642421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924804 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.121 local terms energy: -155.115408 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -571.412097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758393 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -159.066 Base-Backbone interact. energy: 2.029 local terms energy: -150.075761 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -558.254756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653358 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.018 local terms energy: -142.958242 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -569.093495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480281 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.479 local terms energy: -148.954166 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -538.877831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495920 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -145.757 Base-Backbone interact. energy: 0.942 local terms energy: -137.137137 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -540.210848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.210848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.931973 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -147.518 Base-Backbone interact. energy: 4.869 local terms energy: -139.775855 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -42.708 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -503.140475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.140475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883338 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.779 local terms energy: -126.943306 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -38.470 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -499.471669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.471669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561334 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -138.193 Base-Backbone interact. energy: 1.240 local terms energy: -132.528829 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -34.855 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -508.788715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.690522 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.149 local terms energy: -127.507502 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -611.010062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378630 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -171.485831 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -48.687 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -585.942345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.366326 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -152.536 Base-Backbone interact. energy: 0.875 local terms energy: -158.261404 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -560.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934730 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -156.120 Base-Backbone interact. energy: 0.022 local terms energy: -141.769061 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -42.311 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -563.920789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186153 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.620 local terms energy: -141.907796 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.507 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -542.312647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.136458 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -146.531 Base-Backbone interact. energy: 0.514 local terms energy: -139.900074 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -41.128 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -540.730151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507976 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -147.801 Base-Backbone interact. energy: 0.553 local terms energy: -145.037972 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -512.231109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530470 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -141.403 Base-Backbone interact. energy: -1.572 local terms energy: -128.680231 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -510.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.369681 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.321 local terms energy: -134.809617 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -493.730240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.730240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.103075 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -129.038 Base-Backbone interact. energy: 0.102 local terms energy: -129.310889 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -511.163153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604228 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -140.468 Base-Backbone interact. energy: -1.682 local terms energy: -125.204142 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -38.817 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.854784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204224 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.214 local terms energy: -160.469912 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -581.658867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400926 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.369 local terms energy: -155.946726 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -42.951 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -569.936357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505565 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -154.384 Base-Backbone interact. energy: 1.876 local terms energy: -149.144789 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -564.153311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520772 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -150.904 Base-Backbone interact. energy: 0.740 local terms energy: -144.416174 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -541.286706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.824170 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.690 local terms energy: -140.739676 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -549.257820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.257820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772857 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.481 local terms energy: -135.295951 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -520.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598519 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.887 local terms energy: -134.671932 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -506.527605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.351265 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.464 local terms energy: -115.895787 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -35.161 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -519.005109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643214 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.391 local terms energy: -137.421327 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -39.731 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -483.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.474728 (E_RNA) where: Base-Base interactions energy: -355.023 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.783 local terms energy: -129.668475 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -618.780689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.780689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013554 (E_RNA) where: Base-Base interactions energy: -451.796 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.156 local terms energy: -167.558456 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -568.586325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805322 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.197 local terms energy: -143.026821 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -579.594448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878899 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -146.681 Base-Backbone interact. energy: 3.972 local terms energy: -161.009067 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -559.374112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137871 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -151.125 Base-Backbone interact. energy: 0.349 local terms energy: -158.372022 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -573.288963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910495 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -154.327 Base-Backbone interact. energy: -1.661 local terms energy: -162.575339 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -526.307814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.307814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.811175 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -145.913 Base-Backbone interact. energy: 0.937 local terms energy: -131.424906 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -520.484722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.484722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.631290 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -150.074 Base-Backbone interact. energy: -1.141 local terms energy: -126.845670 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -525.418578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.418578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.975850 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -146.522 Base-Backbone interact. energy: -1.240 local terms energy: -133.407822 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -42.994 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -501.863819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986140 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -142.418 Base-Backbone interact. energy: 0.436 local terms energy: -128.925736 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 5.122 (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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -474.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371753 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.902 local terms energy: -120.662836 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 2.905 (S_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: 466 Temperature: 0.900000 Total energy: -576.452399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259865 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -166.516 Base-Backbone interact. energy: 0.690 local terms energy: -143.495790 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -606.586472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659465 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -171.754128 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -570.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351833 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -153.860 Base-Backbone interact. energy: -1.118 local terms energy: -152.109034 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -549.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015914 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -153.005 Base-Backbone interact. energy: 0.695 local terms energy: -145.190715 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -39.947 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -550.477373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135807 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -149.766 Base-Backbone interact. energy: 1.574 local terms energy: -149.670057 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -537.874715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.874715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461432 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.375 local terms energy: -134.815296 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -528.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696416 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.962 local terms energy: -134.142803 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -521.779111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.779111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978212 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.252 local terms energy: -130.031370 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.251 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -507.182572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.182572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.857354 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.707 local terms energy: -130.145462 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -488.404545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.404545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546163 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -130.515 Base-Backbone interact. energy: 2.084 local terms energy: -128.966740 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -582.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444033 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.842 local terms energy: -154.027364 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -605.017053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.169577 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.157 local terms energy: -168.677711 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -575.766968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241821 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -153.288 Base-Backbone interact. energy: 1.491 local terms energy: -154.765807 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.441 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -557.096498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321976 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -154.497 Base-Backbone interact. energy: 2.120 local terms energy: -144.044879 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -554.914734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032604 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -151.084 Base-Backbone interact. energy: -1.009 local terms energy: -135.420106 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -544.563492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.271910 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -150.516 Base-Backbone interact. energy: 4.081 local terms energy: -146.905767 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -527.644604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.644604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.195315 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -148.889 Base-Backbone interact. energy: 1.360 local terms energy: -144.194113 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.166 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -517.690210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.690210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846745 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -143.358 Base-Backbone interact. energy: 0.078 local terms energy: -133.087086 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -501.170416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.398629 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.678 local terms energy: -142.213960 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -462.692675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.692675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.522257 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -117.431 Base-Backbone interact. energy: 1.839 local terms energy: -121.034862 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.328492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540149 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.009 local terms energy: -163.307589 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.598 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -580.143876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297192 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -155.675 Base-Backbone interact. energy: -1.399 local terms energy: -152.032123 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -563.446969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168704 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -153.464 Base-Backbone interact. energy: 1.552 local terms energy: -147.135679 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -548.938927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.938927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939180 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -152.980 Base-Backbone interact. energy: -1.124 local terms energy: -144.757784 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -546.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295702 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.766 local terms energy: -153.303764 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -542.256912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.256912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.801239 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.581 local terms energy: -135.057697 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -528.737580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728366 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.195 local terms energy: -135.458173 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -515.048890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.939951 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.748 local terms energy: -136.988519 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. 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: -472.631861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.631861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.626151 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -129.799 Base-Backbone interact. energy: 4.696 local terms energy: -113.141979 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -484.468416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.468416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.725676 (E_RNA) where: Base-Base interactions energy: -356.356 where: short stacking energy: -127.154 Base-Backbone interact. energy: -0.697 local terms energy: -128.672471 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -600.081149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.291879 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -164.056354 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -568.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442696 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -158.055 Base-Backbone interact. energy: 0.809 local terms energy: -152.349667 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -40.616 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -561.035756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286590 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.054 local terms energy: -147.436807 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -551.108999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773961 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.838 local terms energy: -148.118280 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -544.661573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.661573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813490 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -147.241 Base-Backbone interact. energy: -1.753 local terms energy: -140.505465 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -42.474 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -542.116552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.728168 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.488 local terms energy: -130.384598 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -512.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913533 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -144.673 Base-Backbone interact. energy: -1.135 local terms energy: -128.613216 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -474.413383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.413383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625399 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -134.070 Base-Backbone interact. energy: -0.282 local terms energy: -121.119627 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -503.914064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.914064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151314 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.419 local terms energy: -131.401167 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -492.294339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119140 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -131.516 Base-Backbone interact. energy: 0.432 local terms energy: -133.359957 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.242851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336968 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -171.615 Base-Backbone interact. energy: 0.358 local terms energy: -165.438261 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -579.362946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.362946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635649 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -158.480 Base-Backbone interact. energy: 0.582 local terms energy: -149.460485 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -572.335130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624375 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -163.225 Base-Backbone interact. energy: 2.262 local terms energy: -143.384711 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -552.410274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317354 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.249 local terms energy: -150.748096 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -39.513 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -551.820363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015346 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -147.805 Base-Backbone interact. energy: 0.910 local terms energy: -141.750170 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -533.322970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.322970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221306 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -149.824 Base-Backbone interact. energy: 1.003 local terms energy: -133.495656 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -480.348009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.348009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.992838 (E_RNA) where: Base-Base interactions energy: -356.420 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.831 local terms energy: -130.741516 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.311 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -481.815797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.815797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426348 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -129.158 Base-Backbone interact. energy: 0.671 local terms energy: -116.440197 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -480.477485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.477485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021245 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -131.984 Base-Backbone interact. energy: -1.510 local terms energy: -117.551727 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -489.542512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.542512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348900 (E_RNA) where: Base-Base interactions energy: -357.130 where: short stacking energy: -127.112 Base-Backbone interact. energy: -2.787 local terms energy: -132.673432 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -601.832019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848705 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.616 local terms energy: -162.112561 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -584.317104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621497 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.950 local terms energy: -154.040278 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -579.437234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258284 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.285 local terms energy: -152.827173 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -42.370 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -551.906549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093240 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -148.977 Base-Backbone interact. energy: 0.488 local terms energy: -138.039633 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -39.683 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -548.834517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156645 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -153.432 Base-Backbone interact. energy: -1.324 local terms energy: -134.530809 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -552.556722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313281 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.901 local terms energy: -150.552959 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -491.294588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.294588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358631 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -128.139 Base-Backbone interact. energy: 0.053 local terms energy: -126.626079 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -503.309845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780759 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.795 local terms energy: -126.399844 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.407 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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -487.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770407 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.718 local terms energy: -124.288908 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -465.199604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.786859 (E_RNA) where: Base-Base interactions energy: -355.171 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.210 local terms energy: -118.484324 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -582.550934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.550934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079233 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.077 local terms energy: -158.941582 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -44.323 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -607.871200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123151 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.239 local terms energy: -176.606498 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -565.793001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.793001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894233 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -158.848 Base-Backbone interact. energy: -1.878 local terms energy: -145.671354 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.101 (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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -560.810111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396699 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.809 local terms energy: -147.607631 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -563.802279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.802279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.111595 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -150.084 Base-Backbone interact. energy: -1.119 local terms energy: -144.347901 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.235 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -540.448903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059467 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -152.483 Base-Backbone interact. energy: 0.185 local terms energy: -137.891424 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -493.135106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.016828 (E_RNA) where: Base-Base interactions energy: -365.951 where: short stacking energy: -135.406 Base-Backbone interact. energy: 0.468 local terms energy: -128.533665 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -481.288018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.288018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.176094 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -126.079 Base-Backbone interact. energy: 0.588 local terms energy: -126.203480 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -475.613607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.613607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.085169 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -125.948 Base-Backbone interact. energy: 0.434 local terms energy: -131.782841 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -480.186070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490841 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -129.267 Base-Backbone interact. energy: 0.068 local terms energy: -129.062310 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -572.116272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687130 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -157.652 Base-Backbone interact. energy: 1.345 local terms energy: -149.643737 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -41.544 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -599.109378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459535 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.000 local terms energy: -154.194075 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -566.901744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.901744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176782 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -155.629 Base-Backbone interact. energy: 0.539 local terms energy: -139.758359 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -41.353 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -558.434245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932269 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -150.922 Base-Backbone interact. energy: 1.569 local terms energy: -152.994086 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -558.221748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.221748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705339 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -153.935 Base-Backbone interact. energy: 0.304 local terms energy: -144.711809 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -554.854721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.854721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229039 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.703 local terms energy: -146.996546 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -38.811 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -509.853777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879937 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -142.089 Base-Backbone interact. energy: 0.823 local terms energy: -140.569788 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 7.026 (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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -502.966992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.657067 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.414 local terms energy: -138.490774 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -448.529351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.529351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.455281 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -128.269 Base-Backbone interact. energy: 2.539 local terms energy: -101.510370 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 1.926 (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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -477.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448969 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -124.384 Base-Backbone interact. energy: 0.979 local terms energy: -124.154160 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.409616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883986 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -162.514587 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -559.881445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148747 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.132 local terms energy: -143.024064 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.458 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -565.288641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.288641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480187 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.208 local terms energy: -150.122015 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -561.839053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091753 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -155.678 Base-Backbone interact. energy: 0.732 local terms energy: -142.692091 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -540.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534417 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -148.018 Base-Backbone interact. energy: 3.262 local terms energy: -138.620612 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -534.863174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.332053 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -145.984 Base-Backbone interact. energy: 0.692 local terms energy: -144.842588 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -37.918 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -507.141069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.141069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892915 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -141.354 Base-Backbone interact. energy: 0.442 local terms energy: -125.660887 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -508.268504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690058 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.342 local terms energy: -142.240254 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -494.764671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.152721 (E_RNA) where: Base-Base interactions energy: -365.462 where: short stacking energy: -122.434 Base-Backbone interact. energy: 4.804 local terms energy: -134.494620 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -448.821255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.673191 (E_RNA) where: Base-Base interactions energy: -335.566 where: short stacking energy: -126.483 Base-Backbone interact. energy: -0.891 local terms energy: -122.216672 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.361946 (E_RNA) where: Base-Base interactions energy: -446.221 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.122 local terms energy: -161.325534 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -572.336023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064111 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.387 local terms energy: -149.880346 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -42.079 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: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -563.995967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418389 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.125 local terms energy: -146.719190 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.848 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -560.099251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441600 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -157.481 Base-Backbone interact. energy: -1.075 local terms energy: -143.008230 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -546.618764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412629 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -149.869 Base-Backbone interact. energy: -1.895 local terms energy: -143.574092 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.480 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -533.873399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520633 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.066 local terms energy: -136.956231 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -538.706135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394997 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.538 local terms energy: -145.336080 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -502.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.811704 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -137.566 Base-Backbone interact. energy: 2.846 local terms energy: -133.167436 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -494.611040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.333585 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.417 local terms energy: -114.311441 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.567 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: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -432.288138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.288138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744494 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.153 local terms energy: -115.311966 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -28.534 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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.679155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958956 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.005 local terms energy: -167.635354 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -578.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391335 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -161.302 Base-Backbone interact. energy: -1.324 local terms energy: -145.171247 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -44.239 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: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -555.475413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.475413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362709 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -154.859 Base-Backbone interact. energy: -1.078 local terms energy: -147.213326 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -560.705077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691119 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -148.049 Base-Backbone interact. energy: 0.285 local terms energy: -154.890671 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -552.375292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657455 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -152.805 Base-Backbone interact. energy: 0.991 local terms energy: -133.302096 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -535.408267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731223 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -146.734 Base-Backbone interact. energy: 0.252 local terms energy: -139.560153 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -40.283 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -528.263670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848454 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -136.538 Base-Backbone interact. energy: 0.049 local terms energy: -129.751148 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -495.194233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194372 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -136.594 Base-Backbone interact. energy: 1.168 local terms energy: -130.788059 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -509.263767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013012 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -144.006 Base-Backbone interact. energy: 1.902 local terms energy: -132.444446 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -416.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.095751 (E_RNA) where: Base-Base interactions energy: -318.022 where: short stacking energy: -115.369 Base-Backbone interact. energy: 2.759 local terms energy: -107.832966 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.924856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993352 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.001 local terms energy: -167.373776 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -565.837075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764249 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.219 local terms energy: -155.429925 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -42.477 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -573.827259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064954 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.704 local terms energy: -148.541705 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -566.268030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.268030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921940 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -149.415 Base-Backbone interact. energy: 1.846 local terms energy: -153.783647 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -41.392 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: 477 Temperature: 1.100000 Total energy: -552.192857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986224 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -152.483 Base-Backbone interact. energy: -1.656 local terms energy: -141.658634 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -540.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768384 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -150.654 Base-Backbone interact. energy: 4.706 local terms energy: -146.213611 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.492 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -514.675893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960534 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.682 local terms energy: -132.569261 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -496.831851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.831851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.378519 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.481 local terms energy: -124.504223 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -500.785384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.785384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431180 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -142.883 Base-Backbone interact. energy: 2.129 local terms energy: -123.288194 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -429.528737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.528737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.650685 (E_RNA) where: Base-Base interactions energy: -332.555 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.577 local terms energy: -103.518218 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 7.122 (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: 478 Temperature: 0.900000 Total energy: -607.298758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043148 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.011 local terms energy: -169.726270 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -51.520 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: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -577.295979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501754 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -156.142 Base-Backbone interact. energy: -1.135 local terms energy: -157.179528 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -571.521010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931087 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.094 local terms energy: -149.163923 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -560.870403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893081 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -149.452 Base-Backbone interact. energy: 2.509 local terms energy: -149.344217 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -40.823 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -535.709330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340302 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -147.399 Base-Backbone interact. energy: -2.273 local terms energy: -131.923182 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -543.697639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949154 (E_RNA) where: Base-Base interactions energy: -395.515 where: short stacking energy: -151.063 Base-Backbone interact. energy: -1.877 local terms energy: -148.276948 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -535.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109903 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -147.862 Base-Backbone interact. energy: 0.850 local terms energy: -140.106784 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -38.533 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -515.512267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.512267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266997 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -142.963 Base-Backbone interact. energy: -2.053 local terms energy: -137.442235 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 2.755 (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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -498.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450400 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -139.124 Base-Backbone interact. energy: 1.537 local terms energy: -136.457956 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 3.483 (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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -418.512291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.512291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.864954 (E_RNA) where: Base-Base interactions energy: -309.597 where: short stacking energy: -114.127 Base-Backbone interact. energy: 1.029 local terms energy: -117.619853 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -603.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104171 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.031 local terms energy: -163.105630 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -573.784344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228434 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.618 local terms energy: -156.724092 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -40.566 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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -573.950578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371823 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.342 local terms energy: -148.017895 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -558.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129133 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -156.785 Base-Backbone interact. energy: 0.739 local terms energy: -150.903583 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -41.420 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -528.228797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.228797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.917460 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.520 local terms energy: -142.448958 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -35.660 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -537.046866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997842 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.168 local terms energy: -136.221636 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -538.536740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.182654 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.302 local terms energy: -136.471544 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.328 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -507.062594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.062594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.164235 (E_RNA) where: Base-Base interactions energy: -374.576 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.080 local terms energy: -138.507884 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -509.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.564153 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.945 local terms energy: -139.461590 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -408.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.552499 (E_RNA) where: Base-Base interactions energy: -301.039 where: short stacking energy: -117.632 Base-Backbone interact. energy: 0.025 local terms energy: -119.538738 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 11.591 (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/H96-353b4bdf_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.735065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013556 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -166.781846 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -572.556387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034365 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -149.538 Base-Backbone interact. energy: -1.323 local terms energy: -159.260584 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -45.158 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -559.919490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918559 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.533 local terms energy: -151.452533 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -554.933928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201757 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -142.934 Base-Backbone interact. energy: 2.917 local terms energy: -148.727205 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -546.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013213 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -141.787 Base-Backbone interact. energy: 0.894 local terms energy: -148.212142 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -544.861381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350801 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.212 local terms energy: -131.159017 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -512.104187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.104187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310690 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -137.137 Base-Backbone interact. energy: 0.666 local terms energy: -127.735948 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -524.044439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988852 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.380 local terms energy: -141.000633 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -502.085374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110475 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.372 local terms energy: -127.203116 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -398.703801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.703801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.937045 (E_RNA) where: Base-Base interactions energy: -297.214 where: short stacking energy: -106.350 Base-Backbone interact. energy: 2.805 local terms energy: -115.528100 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 11.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)